smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(N)C(C)N1CC2=C(C1)N=CS2 | CC(N)C(C)N1Cc2ncsc2C1 | false | CC(C)C(C)C1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 197.307 | 54.4724 | 1.1944 | 4 | 1 | 28 | 42.15 |
CC1=C(Cl)C(C=O)=NN1C=CC#C | C#CC=Cn1nc(C=O)c(Cl)c1C | false | CCCCC1CC(CC)C(C)C1C | c1cn[nH]c1 | 194.621 | 51.5245 | 1.76132 | 3 | 0 | 20 | 34.89 |
CNC(=S)N(O)C1=CC=CN=C1N | CNC(=S)N(O)c1cccnc1N | false | CCC(C)C(C)C1CCCCC1C | c1ccncc1 | 198.251 | 54.5726 | 0.3637 | 4 | 3 | 23 | 74.41 |
CON=C(C)NC1(C)CNS1(=O)=O | CON=C(C)NC1(C)CNS1(=O)=O | true | CCCC(C)CC1(C)CCC1(C)C | O=S1(=O)CCN1 | 207.255 | 48.5812 | -0.795 | 4 | 2 | 26 | 79.79 |
CN(OC(C=NO)C1CC1)C(N)=S | CN(OC(C=NO)C1CC1)C(N)=S | true | CCCC(CC(C)C(C)C)C1CC1 | C1CC1 | 203.267 | 52.4239 | 0.332 | 4 | 2 | 26 | 71.08 |
ON1C(=S)NCC23CC2CC2CC132 | ON1C(=S)NCC23CC2CC2CC213 | false | CC1CCC23CC2CC2CC23C1C | S=C1NCC23CC2CC2CC23N1 | 196.275 | 50.2212 | 0.7344 | 2 | 2 | 25 | 35.5 |
O=S1(=O)C2C3C2C2=CC1C3NC=N2 | O=S1(=O)C2C=C3N=CNC2C2C3C21 | false | CC1(C)C2CC3CCCC2C2C3C21 | O=S1(=O)C2C=C3N=CNC2C2C3C21 | 196.231 | 46.9745 | -0.7044 | 4 | 1 | 21 | 58.53 |
CC12CN1C(=S)NC2=CC(=O)CO | CC12CN1C(=S)NC2=CC(=O)CO | true | CCC(C)CC1CC(C)C2CC12C | C=C1NC(=S)N2CC12 | 198.247 | 51.0205 | -0.6059 | 3 | 2 | 23 | 52.34 |
CN=C1CC(N)CN=C2SC=CN12 | CN=C1CC(N)CN=C2SC=CN12 | true | CCC1CC(C)CCC2CCCC21 | N=C1CCCN=C2SC=CN12 | 196.279 | 56.8234 | 0.6217 | 4 | 1 | 25 | 53.98 |
CNC1(C=O)C2CCC1(C)S2(=O)=O | CNC1(C=O)C2CCC1(C)S2(=O)=O | true | CCC1(CC)C2CCC1(C)C2(C)C | O=S1(=O)C2CCC1C2 | 203.263 | 48.2015 | -0.507 | 4 | 1 | 26 | 63.24 |
O=S1(=O)NC2=C1NN=C1CCN=C21 | O=S1(=O)NC2=C1NN=C1CCN=C12 | false | CC1(C)CC2C3CCCC3CCC21 | O=S1(=O)NC2=C1NN=C1CCN=C12 | 198.207 | 46.5712 | -1.1076 | 5 | 2 | 19 | 82.92 |
CCC1=CN=C(S1)C(C)C1(C)CN1 | CCc1cnc(C(C)C2(C)CN2)s1 | false | CCC1CCC(C(C)C2(C)CC2)C1 | c1csc(CC2CN2)n1 | 196.319 | 56.3147 | 2.1709 | 3 | 1 | 29 | 34.83 |
OC1=CN2C(O1)=NC1=C2SC=C1Cl | Oc1cn2c(nc3c(Cl)csc32)o1 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cn2c(nc3ccsc32)o1 | 214.633 | 49.5158 | 2.501 | 5 | 1 | 16 | 50.67 |
NC1=C(CC2=C1SN=C2C#C)C=O | C#Cc1nsc2c1CC(C=O)=C2N | false | CCC1CC2C(CC)CCC2C1C | C1=Cc2sncc2C1 | 190.227 | 50.9244 | 0.5492 | 4 | 1 | 19 | 55.98 |
CC1=CS(=O)(=O)C(=C)C(CC=C)O1 | C=CCC1OC(C)=CS(=O)(=O)C1=C | false | CCCC1CC(C)CC(C)(C)C1C | C=C1COC=CS1(=O)=O | 200.259 | 51.5038 | 1.7511 | 3 | 0 | 25 | 43.37 |
ClC1=CN=CC(=C1)C1N=CN2CC12 | Clc1cncc(C2N=CN3CC23)c1 | false | CC1CCCC(C2CCC3CC32)C1 | C1=NC(c2cccnc2)C2CN12 | 193.637 | 50.974 | 1.5022 | 3 | 0 | 21 | 28.26 |
CC1CC(C)(C2CN2)N(O)C(=S)N1 | CC1CC(C)(C2CN2)N(O)C(=S)N1 | true | CC1CC(C)C(C)C(C)(C2CC2)C1 | S=C1NCCC(C2CN2)N1 | 201.295 | 53.6339 | 0.0748 | 3 | 3 | 28 | 57.44 |
CCC1NC2=C(Cl)C=CN2C1CO | CCC1Nc2c(Cl)ccn2C1CO | false | CCC1CC2C(C)CCC2C1CC | c1cc2n(c1)CCN2 | 200.669 | 53.2665 | 1.879 | 3 | 2 | 26 | 37.19 |
CC1NC1CN1CC1C1=NSC=N1 | CC1NC1CN1CC1c1ncsn1 | false | CC1CC1CC1CC1C1CCCC1 | c1nc(C2CN2CC2CN2)ns1 | 196.279 | 50.6087 | 0.2551 | 5 | 1 | 25 | 50.73 |
NC1C(=C)OC2=C1C(=O)OC=C2Cl | C=C1Oc2c(Cl)coc(=O)c2C1N | false | CC1CC2C(C)CCC(C)C2C1C | C=C1Cc2c(ccoc2=O)O1 | 199.593 | 46.6844 | 1.1991 | 4 | 1 | 19 | 65.46 |
CC1(OC(=CC1=C)C#N)S(O)(=O)=O | C=C1C=C(C#N)OC1(C)S(=O)(=O)O | false | CCC1CC(C)C(C)(C(C)(C)C)C1 | C=C1C=COC1 | 201.203 | 43.8746 | 0.58428 | 4 | 1 | 20 | 87.39 |
CC(=C)C1=NC(C)=C(NCC=C)S1 | C=CCNc1sc(C(=C)C)nc1C | false | CCCCC1CC(C(C)C)CC1C | c1cscn1 | 194.303 | 60.2457 | 3.08252 | 3 | 1 | 27 | 24.92 |
NC1C2CNS(=O)(=O)C1OC2CO | NC1C2CNS(=O)(=O)C1OC2CO | true | CCC1CC2C(C)C1CCC2(C)C | O=S1(=O)NCC2COC1C2 | 208.239 | 44.1347 | -2.4199 | 5 | 3 | 25 | 101.65 |
CN1C=C(CCC=CCO)SC1=O | Cn1cc(CCC=CCO)sc1=O | false | CCCCCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 199.275 | 54.1068 | 0.9279 | 4 | 1 | 26 | 42.23 |
CCCCC1(O)C=C(C)NS1(=O)=O | CCCCC1(O)C=C(C)NS1(=O)=O | true | CCCCC1(C)CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 205.279 | 50.2873 | 0.702 | 3 | 2 | 28 | 66.4 |
ONC1=NOC2=NCC(=C)C2=C1Cl | C=C1CN=C2ON=C(NO)C(Cl)=C12 | false | CCC1CCC2CCC(C)C2C1C | C=C1CN=C2ON=CC=C12 | 199.597 | 47.7632 | 0.7701 | 5 | 2 | 19 | 66.21 |
O=CC1=CC2NC(=O)S(=O)(=O)C2C1 | O=CC1=CC2NC(=O)S(=O)(=O)C2C1 | true | CCC1CC2CC(C)C(C)(C)C2C1 | O=C1NC2C=CCC2S1(=O)=O | 201.203 | 43.7915 | -0.6094 | 4 | 1 | 20 | 80.31 |
NC1C(O)C1C1=C(N)SC(N)=C1Cl | Nc1sc(N)c(C2C(N)C2O)c1Cl | false | CC1CC(C)C(C2C(C)C2C)C1C | c1cc(C2CC2)cs1 | 219.697 | 54.877 | 0.3513 | 5 | 4 | 23 | 98.29 |
N=C1NN2C(S1)=NOCC21CCC1 | N=C1NN2C(=NOCC23CCC3)S1 | false | CC1CC2CCCC3(CCC3)C2C1 | N=C1NN2C(=NOCC23CCC3)S1 | 198.251 | 50.2614 | 0.69847 | 5 | 2 | 23 | 60.71 |
CC1C2CC(=N)NCC2OS1(=O)=O | CC1C2CC(=N)NCC2OS1(=O)=O | true | CC1CCC2CC(C)(C)C(C)C2C1 | N=C1CC2CS(=O)(=O)OC2CN1 | 204.251 | 47.0912 | -0.30973 | 4 | 2 | 25 | 79.25 |
NC(CON=C)C1CC2=NSN=C12 | C=NOCC(N)C1Cc2nsnc21 | false | CCCCC(C)C1CC2CCCC21 | C1Cc2nsnc21 | 198.251 | 49.8304 | 0.1373 | 6 | 1 | 23 | 73.39 |
ON1CC=CC=C2CS(=O)(=O)N=C12 | O=S1(=O)CC2=CC=CCN(O)C2=N1 | false | CC1CCCCC2CC(C)(C)CC12 | O=S1(=O)CC2=CC=CCNC2=N1 | 200.219 | 46.9373 | -0.0843 | 4 | 1 | 21 | 69.97 |
CC(C)(CO)N1N=C(SC1=O)C=O | CC(C)(CO)n1nc(C=O)sc1=O | false | CCC1CC(C)C(C(C)(C)CC)C1 | O=c1[nH]ncs1 | 202.235 | 48.1693 | -0.1553 | 6 | 1 | 23 | 72.19 |
CN1NS(=O)(=O)NC(=C)CN=C1C | C=C1CN=C(C)N(C)NS(=O)(=O)N1 | false | CC1CCC(C)C(C)CC(C)(C)C1 | C=C1CN=CNNS(=O)(=O)N1 | 204.255 | 50.0702 | -0.7971 | 4 | 2 | 25 | 73.8 |
COC1=C2CC(CC=O)N2C(=N)S1 | COc1sc(=N)n2c1CC2CC=O | false | CCCC1CC2C(CC)CC(C)C12 | N=c1scc2n1CC2 | 198.247 | 48.1377 | 0.72387 | 5 | 1 | 23 | 55.08 |
CC1C=NNC1C1NC2=CSC=C12 | CC1C=NNC1C1Nc2cscc21 | false | CC1CCCC1C1CC2CCCC21 | C1=NNC(C2Nc3cscc32)C1 | 193.275 | 55.2624 | 1.8084 | 4 | 2 | 24 | 36.42 |
CON1CCN=C1C1=CC(O)=CS1 | CON1CCN=C1c1cc(O)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(C2=NCCN2)c1 | 198.247 | 51.1028 | 1.0773 | 5 | 1 | 23 | 45.06 |
CC(C)NC(=S)NN1CC1CC=O | CC(C)NC(=S)NN1CC1CC=O | true | CCCC1CC1CC(C)CC(C)C | C1CN1 | 201.295 | 55.1804 | 0.0471 | 3 | 2 | 28 | 44.14 |
CCC(N)C(C#C)C1=NC=C(O)S1 | C#CC(c1ncc(O)s1)C(N)CC | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 196.275 | 53.6192 | 1.3028 | 4 | 2 | 25 | 59.14 |
CC(=O)C(C)(N=C1NN=CS1)C#C | C#CC(C)(N=c1[nH]ncs1)C(C)=O | false | CCC(C)(CC1CCCC1)C(C)C | N=c1[nH]ncs1 | 195.247 | 49.9467 | 0.3528 | 4 | 1 | 22 | 58.11 |
CN1CCC(C)(N)C(=O)N1C(N)=S | CN1CCC(C)(N)C(=O)N1C(N)=S | true | CC(C)C1C(C)CCC(C)(C)C1C | O=C1CCCNN1 | 202.283 | 53.4708 | -0.9735 | 4 | 2 | 27 | 75.59 |
O=CCC1=CC2CN2C=CS1(=O)=O | O=CCC1=CC2CN2C=CS1(=O)=O | true | CCCC1CC2CC2CCC1(C)C | O=S1(=O)C=CC2CN2C=C1 | 199.231 | 47.3178 | 0.0431 | 4 | 0 | 22 | 54.22 |
CC1=C(C2COC2=O)C(C=C)=NS1 | C=Cc1nsc(C)c1C1COC1=O | false | CCC1CCC(C)C1C1CCC1C | O=C1OCC1c1cnsc1 | 195.243 | 50.642 | 1.73492 | 4 | 0 | 22 | 39.19 |
CC1=CC=NN2C(C1)=NCS2(=O)=O | CC1=CC=NN2C(=NCS2(=O)=O)C1 | false | CC1CCCC2C(CCC2(C)C)C1 | O=S1(=O)CN=C2CC=CC=NN21 | 199.235 | 49.9268 | 0.3236 | 4 | 0 | 22 | 62.1 |
CC1=C(C=NO)S(=O)(=O)C(N1)=CO | CC1=C(C=NO)S(=O)(=O)C(=CO)N1 | false | CCCC1C(C)CC(CC)C1(C)C | C=C1NC=CS1(=O)=O | 204.207 | 45.7458 | 0.0528 | 6 | 3 | 21 | 98.99 |
C=C1CS(=O)(=O)C2NC2C=CCO1 | C=C1CS(=O)(=O)C2NC2C=CCO1 | true | CC1CCCCC2CC2C(C)(C)C1 | C=C1CS(=O)(=O)C2NC2C=CCO1 | 201.247 | 48.7305 | -0.2008 | 4 | 1 | 24 | 65.31 |
O=S1(=O)CCOC2C=COC=CC12 | O=S1(=O)CCOC2C=COC=CC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)CCOC2C=COC=CC21 | 202.231 | 46.6798 | 0.2262 | 4 | 0 | 23 | 52.6 |
NC(C1(CO1)C1CNC1)S(O)(=O)=O | NC(C1(C2CNC2)CO1)S(=O)(=O)O | false | CC(C(C)(C)C)C1(C2CCC2)CC1 | C1NCC1C1CO1 | 208.239 | 44.5667 | -1.8526 | 5 | 3 | 25 | 104.95 |
NCC1(O)COC2=C(C1)NC(=N)S2 | N=c1[nH]c2c(s1)OCC(O)(CN)C2 | false | CCC1(C)CCC2CC(C)CC2C1 | N=c1[nH]c2c(s1)OCCC2 | 201.251 | 47.7276 | -0.81963 | 5 | 4 | 24 | 95.12 |
CS(=O)(=O)ON1C(=N)C2CC2C1=N | CS(=O)(=O)ON1C(=N)C2CC2C1=N | true | CC1C(CC(C)(C)C)C(C)C2CC12 | N=C1NC(=N)C2CC12 | 203.223 | 44.8182 | -0.21616 | 5 | 2 | 22 | 94.31 |
CN=C1NS(=O)(=O)C2=C(C)OC=C12 | CN=C1NS(=O)(=O)c2c1coc2C | false | CCC1CC(C)(C)C2C(C)CCC12 | N=C1NS(=O)(=O)c2cocc21 | 200.219 | 46.2275 | 0.25632 | 4 | 1 | 21 | 71.67 |
CC1OC1S(=O)(=O)C(CC#N)C=C | C=CC(CC#N)S(=O)(=O)C1OC1C | false | CCCC(CC)C(C)(C)C1CC1C | C1CO1 | 201.247 | 47.4698 | 0.61428 | 4 | 0 | 24 | 70.46 |
CC1N(O)S(=O)(=O)C=C(N)C1=NO | CC1C(=NO)C(N)=CS(=O)(=O)N1O | false | CCC1C(C)CC(C)(C)C(C)C1C | N=C1C=CS(=O)(=O)NC1 | 207.211 | 43.4992 | -0.9602 | 6 | 3 | 22 | 116.22 |
OC1=CSC=C1N1CC2=NON=C12 | Oc1cscc1N1Cc2nonc21 | false | CC1CCCC1C1CC2CCCC21 | c1cc(N2Cc3nonc32)cs1 | 195.203 | 46.1248 | 1.4884 | 6 | 1 | 18 | 62.39 |
NC1CCC(C1)OC1=CSC(=O)O1 | NC1CCC(Oc2csc(=O)o2)C1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=c1oc(OC2CCCC2)cs1 | 201.247 | 49.0974 | 0.9599 | 5 | 1 | 24 | 65.46 |
CC1=CC(C=COCCCO)=NS1 | Cc1cc(C=COCCCO)ns1 | false | CCCCCCCC1CCC(C)C1 | c1cnsc1 | 199.275 | 53.5398 | 1.82122 | 4 | 1 | 26 | 42.35 |
CC1CON2C=NS(=O)(=O)CCC12 | CC1CON2C=NS(=O)(=O)CCC12 | true | CC1CCC2CCC(C)(C)CCC12 | O=S1(=O)CCC2CCON2C=N1 | 204.251 | 47.6388 | 0.0001 | 4 | 0 | 25 | 58.97 |
CC1(N)CCC1C1=CNC(O)=C1Cl | CC1(N)CCC1c1c[nH]c(O)c1Cl | false | CC1CCC(C2CCC2(C)C)C1C | c1cc(C2CCC2)c[nH]1 | 200.669 | 52.0349 | 1.9685 | 2 | 3 | 26 | 62.04 |
O=C1CC=C2C=NS(=O)(=O)C2=CN1 | O=C1CC=C2C=NS(=O)(=O)C2=CN1 | true | CC1CCC2CCC(C)(C)C2CC1 | O=C1CC=C2C=NS(=O)(=O)C2=CN1 | 198.203 | 46.3375 | -0.3117 | 3 | 1 | 19 | 75.6 |
NC1CC2(CN2)CNC1S(N)(=O)=O | NC1CC2(CNC1S(N)(=O)=O)CN2 | false | CC1CC2(CCC1C(C)(C)C)CC2 | C1CNCC2(C1)CN2 | 206.271 | 48.224 | -2.7364 | 5 | 4 | 27 | 120.15 |
CC(C)N=C1N(CC=C)NC=C1Cl | C=CCn1[nH]cc(Cl)c1=NC(C)C | false | CCCC1CCC(C)C1CC(C)C | N=c1cc[nH][nH]1 | 199.685 | 54.6887 | 1.9647 | 2 | 1 | 27 | 33.08 |
NC1C(=O)ON2CCS(=O)(=O)N=C12 | NC1C(=O)ON2CCS(=O)(=O)N=C12 | true | CC1CC2CCC(C)(C)CC2C1C | O=C1CC2=NS(=O)(=O)CCN2O1 | 205.195 | 41.9952 | -2.1706 | 6 | 1 | 20 | 102.06 |
CC1(O)CC=CC2=C1S(=O)(=O)C=N2 | CC1(O)CC=CC2=C1S(=O)(=O)C=N2 | true | CC1(C)CCCC2CCC(C)(C)C21 | O=S1(=O)C=NC2=C1CCC=C2 | 199.231 | 48.8186 | 0.3656 | 4 | 1 | 22 | 66.73 |
CCC1=CC2OS(=O)(=O)NC2C1C | CCC1=CC2OS(=O)(=O)NC2C1C | true | CCC1CC2CC(C)(C)CC2C1C | O=S1(=O)NC2CC=CC2O1 | 203.263 | 48.2545 | 0.5743 | 3 | 1 | 26 | 55.4 |
O=C1CCOS(=O)(=O)CCC1C#N | N#CC1CCS(=O)(=O)OCCC1=O | false | CCC1CCC(C)(C)CCCC1C | O=C1CCCS(=O)(=O)OCC1 | 203.219 | 43.0828 | -0.16452 | 5 | 0 | 22 | 84.23 |
CN1CC(=C)C=CC=C(C)NC1=S | C=C1C=CC=C(C)NC(=S)N(C)C1 | false | CC1CCCC(C)CC(C)C(C)C1 | C=C1C=CC=CNC(=S)NC1 | 194.303 | 60.4007 | 1.8225 | 1 | 1 | 27 | 15.27 |
CC1=NNCS(=O)(=O)CC(=O)C1=O | CC1=NNCS(=O)(=O)CC(=O)C1=O | true | CC1CCCC(C)(C)CC(C)C1C | O=C1C=NNCS(=O)(=O)CC1=O | 204.207 | 44.9125 | -1.524 | 6 | 1 | 21 | 92.67 |
CC1OS(=O)(=O)C(C)C=C(C)C1=C | C=C1C(C)=CC(C)S(=O)(=O)OC1C | false | CC1CC(C)C(C)(C)CC(C)C1C | C=C1C=CCS(=O)(=O)OC1 | 202.275 | 51.8258 | 1.6259 | 3 | 0 | 27 | 43.37 |
CCN1C(=S)NC2=NC(C=C)C=C12 | C=CC1C=c2c([nH]c(=S)n2CC)=N1 | false | CCC1CC2CC(C)C(CC)C2C1 | S=c1[nH]c2c([nH]1)=NCC=2 | 193.275 | 54.5217 | 0.53389 | 3 | 1 | 24 | 33.08 |
NC=C(C#N)C1=CSC(OC=C)=C1 | C=COc1cc(C(C#N)=CN)cs1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 192.243 | 52.9214 | 2.09358 | 4 | 1 | 21 | 59.04 |
C=C1CC2=C(NN3C(=S)NN=C23)O1 | C=C1Cc2c([nH]n3c(=S)[nH]nc23)O1 | false | CC1CC2CC3C(C)CCC3C2C1 | C=C1Cc2c([nH]n3c(=S)[nH]nc23)O1 | 194.219 | 48.1994 | 1.16859 | 4 | 2 | 19 | 58.11 |
S=C(N1CC1)N1C=CC2CC1C=C2 | S=C(N1CC1)N1C=CC2C=CC1C2 | false | CC(C1CC1)C1CCC2CCC1C2 | S=C(N1CC1)N1C=CC2C=CC1C2 | 192.287 | 56.185 | 1.3609 | 1 | 0 | 25 | 6.25 |
OCC(C=O)S(=O)(=O)C1=CC=CS1 | O=CC(CO)S(=O)(=O)c1cccs1 | false | CCC(CC)C(C)(C)C1CCCC1 | c1ccsc1 | 220.271 | 48.4426 | 0.0816 | 5 | 1 | 21 | 71.44 |
CN1C=C(N)C(Cl)=C1C1CCOC1 | Cn1cc(N)c(Cl)c1C1CCOC1 | false | CC1CC(C)C(C2CCCC2)C1C | c1c[nH]c(C2CCOC2)c1 | 200.669 | 53.0124 | 1.7646 | 3 | 1 | 26 | 40.18 |
NC(=S)NN1CCC2C(C1)C2C#C | C#CC1C2CCN(NC(N)=S)CC12 | false | CCC1C2CCC(CC(C)C)CC12 | C1CC2CC2CN1 | 195.291 | 55.4141 | -0.0643 | 2 | 2 | 26 | 41.29 |
CN1C2C(=C)OCCC1(C)S2(=O)=O | C=C1OCCC2(C)N(C)C1S2(=O)=O | false | CC1CCCC2(C)C(C)C1C2(C)C | C=C1OCCC2NC1S2(=O)=O | 203.263 | 48.5848 | 0.3229 | 4 | 0 | 26 | 46.61 |
NC(N)=C(C#N)C1=CSC(C=O)=N1 | N#CC(=C(N)N)c1csc(C=O)n1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cscn1 | 194.219 | 48.4093 | 0.06518 | 6 | 2 | 19 | 105.79 |
S=C1NC2=CC3OCC=C3C=C2N1 | S=c1[nH]c2c([nH]1)=CC1OCC=C1C=2 | false | CC1CC2CC3CCCC3CC2C1 | S=c1[nH]c2c([nH]1)=CC1OCC=C1C=2 | 192.243 | 51.9804 | -0.02791 | 2 | 2 | 21 | 40.81 |
CC1(C)N(O)C=NC(=O)CS1(=O)=O | CC1(C)N(O)C=NC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C(C)(C)C1 | O=C1CS(=O)(=O)CNC=N1 | 206.223 | 44.9903 | -0.603 | 5 | 1 | 23 | 87.04 |
CN(NCC=C)C(=S)N1CC1C#N | C=CCNN(C)C(=S)N1CC1C#N | false | CCCCC(C)C(C)C1CC1CC | C1CN1 | 196.279 | 54.6677 | 0.10148 | 3 | 1 | 25 | 42.07 |
NC1=CN=C(S1)C(=C)CCC1CN1 | C=C(CCC1CN1)c1ncc(N)s1 | false | CC1CCC(C(C)CCC2CC2)C1 | C=C(CCC1CN1)c1nccs1 | 195.291 | 56.5851 | 1.4905 | 4 | 2 | 26 | 60.85 |
C=C(NC(=S)N1CCC1)C1CCO1 | C=C(NC(=S)N1CCC1)C1CCO1 | true | CC(CC(C)C1CCC1)C1CCC1 | C=C(NC(=S)N1CCC1)C1CCO1 | 198.291 | 55.4207 | 0.8692 | 2 | 1 | 27 | 24.5 |
CCCC(N)(CO)CS(=O)(=O)NO | CCCC(N)(CO)CS(=O)(=O)NO | true | CCCC(C)(CC)CC(C)(C)CC | 212.271 | 47.6212 | -1.2151 | 5 | 4 | 29 | 112.65 | |
CCC1=CC2CN(O)C(=S)N2OC1 | CCC1=CC2CN(O)C(=S)N2OC1 | true | CCC1CCC2C(C1)CC(C)C2C | S=C1NCC2C=CCON12 | 200.263 | 51.0435 | 0.9283 | 3 | 1 | 25 | 35.94 |
CC1=CSC2=NC3(COC3)C(=N)N12 | CC1=CSC2=NC3(COC3)C(=N)N12 | true | CC1CCC2CC3(CCC3)C(C)C12 | N=C1N2C=CSC2=NC12COC2 | 195.247 | 51.8987 | 1.01237 | 4 | 1 | 22 | 48.68 |
O=CC1C2NCC2OC2=C1N=NS2 | O=CC1c2nnsc2OC2CNC21 | false | CCC1C2CCCC2CC2CCC21 | C1c2nnsc2OC2CNC12 | 197.219 | 44.9207 | -0.4466 | 6 | 1 | 20 | 64.11 |
CN1C2C(=O)CC2(C)C(O)S1(=O)=O | CN1C2C(=O)CC2(C)C(O)S1(=O)=O | true | CC1CC2(C)C1C(C)C(C)(C)C2C | O=C1CC2CS(=O)(=O)NC12 | 205.235 | 44.2086 | -1.0723 | 4 | 1 | 24 | 74.68 |
OC1=CSC(CC=C)=C1NCC#C | C#CCNc1c(O)csc1CC=C | false | CCCCC1C(C)CCC1CCC | c1ccsc1 | 193.271 | 57.2075 | 2.2273 | 3 | 2 | 24 | 32.26 |
CCC1=C2N(SC3=C2ON=N3)C=N1 | CCc1ncn2sc3nnoc3c12 | false | CCC1CCC2CC3CCCC3C12 | c1ncn2sc3nnoc3c12 | 194.219 | 47.809 | 1.4944 | 6 | 0 | 19 | 56.22 |
C=C1CCC2=NS(=O)(=O)C(C#N)=C12 | C=C1CCC2=NS(=O)(=O)C(C#N)=C12 | true | CCC1C2C(C)CCC2CC1(C)C | C=C1CCC2=NS(=O)(=O)C=C12 | 194.215 | 47.3678 | 0.89848 | 3 | 0 | 19 | 70.29 |
NN1C(=O)CC2=C1NC(=S)NCC2 | NN1C(=O)CC2=C1NC(=S)NCC2 | true | CC1CCCC2CC(C)C(C)C2C1 | O=C1CC2=C(N1)NC(=S)NCC2 | 198.251 | 51.0298 | -0.8282 | 3 | 3 | 23 | 70.39 |
CN1SC=C(C(=C)N=CNO)C1=O | C=C(N=CNO)c1csn(C)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 199.235 | 52.0082 | 0.4246 | 5 | 2 | 22 | 66.62 |
C=NOCCN1CC1C1=CC=NS1 | C=NOCCN1CC1c1ccns1 | false | CCCCCC1CC1C1CCCC1 | c1cc(C2CN2)sn1 | 197.263 | 51.929 | 1.132 | 5 | 0 | 24 | 37.49 |
CC1(NS(=O)(=O)C(=NN)C1=C)C=C | C=CC1(C)NS(=O)(=O)C(=NN)C1=C | false | CCC1C(C)C(C)(CC)CC1(C)C | C=C1CNS(=O)(=O)C1=N | 201.251 | 51.4199 | -0.3075 | 4 | 2 | 24 | 84.55 |
O=C1OC2=C(SC=C2)C1CC1CN1 | O=C1Oc2ccsc2C1CC1CN1 | false | CC1CC2CCCC2C1CC1CC1 | O=C1Oc2ccsc2C1CC1CN1 | 195.243 | 49.1027 | 1.1126 | 4 | 1 | 22 | 48.24 |
CC1(O)C(=O)NC(=N)C=CS1(=O)=O | CC1(O)C(=O)NC(=N)C=CS1(=O)=O | true | CC1CCC(C)(C)C(C)(C)C(C)C1 | N=C1C=CS(=O)(=O)CC(=O)N1 | 204.207 | 44.553 | -1.26953 | 5 | 3 | 21 | 107.32 |
CCOC(C)C(C)=CC1=CSC=N1 | CCOC(C)C(C)=Cc1cscn1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 197.303 | 56.853 | 2.9714 | 3 | 0 | 28 | 22.12 |
CC1(OC1C(O)S(=O)(=O)C=O)C=C | C=CC1(C)OC1C(O)S(=O)(=O)C=O | false | CCC(C)(C)C(C)C1CC1(C)CC | C1CO1 | 206.219 | 45.1521 | -0.7467 | 5 | 1 | 23 | 83.97 |
CCC(C#N)=C(C)C1=CNSC1=O | CCC(C#N)=C(C)c1c[nH]sc1=O | false | CCC(CC)C(C)C1CCCC1C | O=c1cc[nH]s1 | 194.259 | 53.4377 | 2.14348 | 3 | 1 | 23 | 56.65 |
CNC1=C2C(O)CCC2=C(S1)C#N | CNc1sc(C#N)c2c1C(O)CC2 | false | CCC1CC(CC)C2C(C)CCC12 | c1scc2c1CCC2 | 194.259 | 51.8615 | 1.64108 | 4 | 2 | 23 | 56.05 |
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