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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(O)=CC2=C1SC1=C2OCC1 | CC1C(O)=Cc2c1sc1c2OCC1 | false | CC1CC2C3CCCC3CC2C1C | C1=Cc2c(sc3c2OCC3)C1 | 194.255 | 52.5388 | 2.699 | 3 | 1 | 23 | 29.46 |
CC1C(C)C11CNC(=S)NCC1N | CC1C(C)C12CNC(=S)NCC2N | false | CC1CCC(C)C2(CC1)C(C)C2C | S=C1NCCC2(CC2)CN1 | 199.323 | 57.3398 | 0.0636 | 2 | 3 | 30 | 50.08 |
ClC1=CN2C=C1C=CC#CCC2=C | C=C1CC#CC=Cc2cn1cc2Cl | false | CC1CC2CC1CCCCCC2C | C=C1CC#CC=Cc2ccn1c2 | 189.645 | 56.199 | 3.0325 | 1 | 0 | 21 | 4.93 |
CC(=C)OC1=CC(O)COS1(=O)=O | C=C(C)OC1=CC(O)COS1(=O)=O | false | CC(C)CC1CC(C)CCC1(C)C | O=S1(=O)C=CCCO1 | 206.219 | 44.8606 | 0.0989 | 5 | 1 | 23 | 72.83 |
CN=C1NC=CC1CN(C)C(N)=S | CN=C1NC=CC1CN(C)C(N)=S | true | CCC1CCCC1CC(C)C(C)C | N=C1CC=CN1 | 198.295 | 58.5401 | -0.0768 | 2 | 2 | 27 | 53.65 |
C(C1CO1)C1=C2CCNN=C2SN1 | C1CC2=C(CC3CO3)NSC2=NN1 | false | C1CCC2C(C1)CCC2CC1CC1 | C1CC2=C(CC3CO3)NSC2=NN1 | 197.263 | 52.1644 | 0.5876 | 5 | 2 | 24 | 48.95 |
CC1ONS(=O)(=O)C11NC1CCO | CC1ONS(=O)(=O)C12NC2CCO | false | CCCC1CC12C(C)CCC2(C)C | O=S1(=O)NOCC12CN2 | 208.239 | 43.96 | -1.71 | 5 | 3 | 25 | 97.57 |
CC1=C(C)N2N(CC1)C=C(Cl)C2=N | CC1=C(C)n2c(=N)c(Cl)cn2CC1 | false | CC1CCC2CC(C)C(C)C2C1C | N=c1ccn2n1C=CCC2 | 197.669 | 52.4677 | 2.07707 | 3 | 1 | 25 | 33.71 |
CC12CC1NC(=S)NC21CC(O)C1 | CC12CC1NC(=S)NC21CC(O)C1 | true | CC1CC2CC2(C)C2(C1)CC(C)C2 | S=C1NC2CC2C2(CCC2)N1 | 198.291 | 53.3532 | 0.1362 | 2 | 3 | 27 | 44.29 |
CC1=C(SC=N1)C1=NNCC=NO1 | Cc1ncsc1C1=NNCC=NO1 | false | CC1CCCC1C1CCCCCC1 | C1=NOC(c2cncs2)=NNC1 | 196.235 | 50.9677 | 0.71872 | 6 | 1 | 21 | 58.87 |
NCC1ON(C=C)C(=S)NN2CC12 | C=CN1OC(CN)C2CN2NC1=S | false | CCC1CC(CC)C2CC2CC1C | S=C1NOCC2CN2N1 | 200.267 | 52.1911 | -0.8219 | 4 | 2 | 25 | 53.53 |
CC12CCCC1(C)S(=O)(=O)C1OC21 | CC12CCCC1(C)S(=O)(=O)C1OC12 | false | CC1(C)C2CC2C2(C)CCCC12C | O=S1(=O)C2CCCC2C2OC21 | 202.275 | 47.9438 | 1.0886 | 3 | 0 | 27 | 46.67 |
CC(=O)S(=O)(=O)C(O)CC(=C)C#N | C=C(C#N)CC(O)S(=O)(=O)C(C)=O | false | CCC(C)CC(C)C(C)(C)C(C)C | 203.219 | 44.9776 | -0.26402 | 5 | 1 | 22 | 95.23 | |
CN(CC(=O)S(C)(=O)=O)C=NC=N | CN(C=NC=N)CC(=O)S(C)(=O)=O | false | CCCCC(C)CC(C)C(C)(C)C | 205.239 | 49.7565 | -0.87523 | 4 | 1 | 24 | 90.66 | |
C=C1CCON=CC#CS(=O)(=O)O1 | C=C1CCON=CC#CS(=O)(=O)O1 | true | CC1CCCCCCCC(C)(C)C1 | C=C1CCON=CC#CS(=O)(=O)O1 | 201.203 | 45.9818 | 0.2135 | 5 | 0 | 20 | 64.96 |
C#CC1=NC=C(CCC2CNC2)S1 | C#Cc1ncc(CCC2CNC2)s1 | false | CCC1CCC(CCC2CCC2)C1 | c1ncc(CCC2CNC2)s1 | 192.287 | 54.7297 | 1.2764 | 3 | 1 | 25 | 24.92 |
CC1COC=CC2=C(C1)SC=C2Cl | CC1COC=Cc2c(Cl)csc2C1 | false | CC1CCCCC2C(C)CCC2C1 | C1=Cc2ccsc2CCCO1 | 214.717 | 57.183 | 3.581 | 2 | 0 | 24 | 9.23 |
CC(OCCOC(C)=C)S(O)(=O)=O | C=C(C)OCCOC(C)S(=O)(=O)O | false | CC(C)CCCCC(C)C(C)(C)C | 210.251 | 47.7286 | 0.787 | 4 | 1 | 27 | 72.83 | |
C=C1C(OC2=C(SC=C12)C#N)C#C | C#CC1Oc2c(csc2C#N)C1=C | false | CCC1CC2C(CC)CCC2C1C | C=C1COc2cscc21 | 187.223 | 51.317 | 2.02718 | 3 | 0 | 18 | 33.02 |
CN(CC#N)NC1=NC=CC=C1Cl | CN(CC#N)Nc1ncccc1Cl | false | CCCC(C)CC1CCCCC1C | c1ccncc1 | 196.641 | 51.1127 | 1.51728 | 4 | 1 | 22 | 51.95 |
NC(=O)CS(=O)(=O)C=CCNC=O | NC(=O)CS(=O)(=O)C=CCNC=O | true | CCCCCCC(C)(C)CC(C)C | 206.223 | 46.1879 | -1.8538 | 4 | 2 | 23 | 106.33 | |
O=CC(=O)C=CC#CC1=NSC=N1 | O=CC(=O)C=CC#Cc1ncsn1 | false | CCC(C)CCCCC1CCCC1 | c1ncsn1 | 192.199 | 46.998 | 0.2138 | 5 | 0 | 17 | 59.92 |
NC1CC1N(C=C)C(=N)S(N)(=O)=O | C=CN(C(=N)S(N)(=O)=O)C1CC1N | false | CCC(C1CC1C)C(C)C(C)(C)C | C1CC1 | 204.255 | 49.2503 | -1.24523 | 4 | 3 | 25 | 113.27 |
CC=C1OC(=O)C2OCC1S2(=O)=O | CC=C1OC(=O)C2OCC1S2(=O)=O | true | CCC1CC(C)C2CCC1C2(C)C | C=C1OC(=O)C2OCC1S2(=O)=O | 204.203 | 42.2968 | -0.4133 | 5 | 0 | 21 | 69.67 |
C=NOC1COS(=O)(=O)C11CCC1 | C=NOC1COS(=O)(=O)C12CCC2 | false | CCCC1CCC(C)(C)C12CCC2 | O=S1(=O)OCCC12CCC2 | 205.235 | 45.8758 | 0.2699 | 5 | 0 | 24 | 64.96 |
CCC1=C(C=NS1)C1CN1C=NC | CCc1sncc1C1CN1C=NC | false | CCCC1CC1C1CCCC1CC | c1nscc1C1CN1 | 195.291 | 55.355 | 1.7203 | 3 | 0 | 26 | 28.26 |
C=C1OS(=O)(=O)C2=CC(=O)C=CN12 | C=C1OS(=O)(=O)c2cc(=O)ccn21 | false | CC1CCC2C(C)CC(C)(C)C2C1 | C=C1OS(=O)(=O)c2cc(=O)ccn21 | 199.187 | 44.3028 | -0.0046 | 5 | 0 | 18 | 65.37 |
NC(=S)NC1CC2(O)CC1CNC2 | NC(=S)NC1CC2(O)CNCC1C2 | false | CC(C)CC1CC2(C)CCCC1C2 | C1CC2CNCC1C2 | 201.295 | 54.2526 | -1.0675 | 3 | 4 | 28 | 70.31 |
CN1CC2=NC=C(Cl)C=C2N=C1C | CC1=Nc2cc(Cl)cnc2CN1C | false | CC1CCC2CC(C)C(C)CC2C1 | C1=Nc2cccnc2CN1 | 195.653 | 53.483 | 2.2303 | 3 | 0 | 23 | 28.49 |
O=S1(=O)CC2CCOC2C(=C1)C#C | C#CC1=CS(=O)(=O)CC2CCOC12 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)C=CC2OCCC2C1 | 198.243 | 48.5498 | 0.337 | 3 | 0 | 23 | 43.37 |
O=CC(CCCC1=NSC=N1)C#N | N#CC(C=O)CCCc1ncsn1 | false | CCC(CC)CCCC1CCCC1 | c1ncsn1 | 195.247 | 48.014 | 1.19948 | 5 | 0 | 22 | 66.64 |
CC1N=C2C=C(C)ON2NS1(=O)=O | CC1=CC2=NC(C)S(=O)(=O)NN2O1 | false | CC1CC2CC(C)C(C)(C)CC2C1 | O=S1(=O)CN=C2C=CON2N1 | 203.223 | 45.6335 | -0.2701 | 5 | 1 | 22 | 71 |
O=C1CC2C3C4OC3S(=O)(=O)C4N12 | O=C1CC2C3C4OC3S(=O)(=O)C4N12 | true | CC1CC2C3C4CC3C(C)(C)C4C12 | O=C1CC2C3C4OC3S(=O)(=O)C4N12 | 201.203 | 40.1098 | -1.3035 | 4 | 0 | 20 | 63.68 |
C1CC1C1=CSC2=NNCCNN12 | C1=C(C2CC2)N2NCCNN=C2S1 | false | C1CCC2CCC(C3CC3)C2CC1 | C1=C(C2CC2)N2NCCNN=C2S1 | 196.279 | 53.6774 | 0.6654 | 5 | 2 | 25 | 39.66 |
CCCNCC=CS(=O)(=O)CNC | CCCNCC=CS(=O)(=O)CNC | true | CCCCCCCC(C)(C)CCC | 206.311 | 55.1472 | 0.0914 | 4 | 2 | 31 | 58.2 | |
O=C1CC=CCC2=C(C=NS2)C#C1 | O=C1C#Cc2cnsc2CC=CC1 | false | CC1CCCCC2CCCC2CC1 | O=C1C#Cc2cnsc2CC=CC1 | 189.239 | 51.46 | 1.5661 | 3 | 0 | 20 | 29.96 |
CCCOC1(C)C(C)C1S(O)(=O)=O | CCCOC1(C)C(C)C1S(=O)(=O)O | false | CCCCC1(C)C(C)C1C(C)(C)C | C1CC1 | 208.279 | 49.1486 | 1.0778 | 3 | 1 | 29 | 63.6 |
CCCC1C(C)C1OC1=CSN=C1 | CCCC1C(C)C1Oc1cnsc1 | false | CCCC1C(C)C1CC1CCCC1 | c1nscc1OC1CC1 | 197.303 | 54.092 | 2.9565 | 3 | 0 | 28 | 22.12 |
COCC1(NC(N)=S)C=CC=C1C | COCC1(NC(N)=S)C=CC=C1C | true | CCCC1(CC(C)C)CCCC1C | C1=CCC=C1 | 198.291 | 57.4251 | 0.7209 | 2 | 2 | 27 | 47.28 |
ON1CC(NC1=S)C1=C(Cl)C=CN1 | ON1CC(c2[nH]ccc2Cl)NC1=S | false | CC1CC(C2CCCC2C)CC1C | S=C1NCC(c2ccc[nH]2)N1 | 217.681 | 52.7699 | 1.2885 | 2 | 3 | 21 | 51.29 |
C=CC1=CC2=C(O1)SN(N=C)C2=O | C=Cc1cc2c(=O)n(N=C)sc2o1 | false | CCC1CC2CC(CC)C(C)C2C1 | O=c1[nH]sc2occc12 | 194.215 | 53.389 | 1.7627 | 5 | 0 | 19 | 47.5 |
CCS(=O)(=O)C1(O)C=CC=C1C=C | C=CC1=CC=CC1(O)S(=O)(=O)CC | false | CCC1CCCC1(C)C(C)(C)CC | C1=CCC=C1 | 200.259 | 51.8306 | 0.7919 | 3 | 1 | 25 | 54.37 |
CC1=NSC(=C1)C1C(=O)CCC1=O | Cc1cc(C2C(=O)CCC2=O)sn1 | false | CC1CCC(C2C(C)CCC2C)C1 | O=C1CCC(=O)C1c1ccns1 | 195.243 | 48.84 | 1.46712 | 4 | 0 | 22 | 47.03 |
CC(CC(=O)NC(N)=S)C(=C)C=O | C=C(C=O)C(C)CC(=O)NC(N)=S | false | CCC(C)C(C)CC(C)CC(C)C | 200.263 | 53.9131 | 0.1275 | 3 | 2 | 25 | 72.19 | |
NC(=N)NC=C1OS(=O)(=O)CC1O | N=C(N)NC=C1OS(=O)(=O)CC1O | false | CC(C)CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 207.211 | 44.0114 | -1.96823 | 5 | 4 | 22 | 125.5 |
NCC1=C(OC=C)N2SC=NC2=N1 | C=COc1c(CN)nc2ncsn12 | false | CCCC1C(CC)CC2CCCC21 | c1cn2scnc2n1 | 196.235 | 49.5804 | 0.7718 | 6 | 1 | 21 | 65.44 |
NN=CNC(C(N)=O)C1=CC=CS1 | NN=CNC(C(N)=O)c1cccs1 | false | CCCCC(C(C)C)C1CCCC1 | c1ccsc1 | 198.251 | 52.0695 | -0.2339 | 4 | 3 | 23 | 93.5 |
CC1(C2CN2)C(O)C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C(C)(C2CN2)C1O | false | CC1CC(C)(C)C(C)(C2CC2)C1C | C=C1CC(C2CN2)S(=O)(=O)O1 | 205.235 | 45.3473 | -1.0485 | 5 | 2 | 24 | 85.54 |
CCCN1C=CCNC(=O)S1(=O)=O | CCCN1C=CCNC(=O)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | O=C1NCC=CNS1(=O)=O | 204.251 | 48.4555 | 0.2651 | 3 | 1 | 25 | 66.48 |
O=C1C2CC3C1OS(=O)(=O)C3C=C2 | O=C1C2C=CC3C(C2)C1OS3(=O)=O | false | CC1C2CCC3C(C2)C1CC3(C)C | O=C1C2C=CC3C(C2)C1OS3(=O)=O | 200.215 | 43.3248 | -0.1414 | 4 | 0 | 21 | 60.44 |
NCC1=C(O)SC2=C1N=CN1CC21 | NCc1c(O)sc2c1N=CN1CC21 | false | CCC1C(C)CC2C3CC3CCC12 | C1=Nc2ccsc2C2CN12 | 195.247 | 51.4742 | 0.9425 | 5 | 2 | 22 | 61.62 |
S=C1NCC2=CC3(CC3ON12)C#N | N#CC12C=C3CNC(=S)N3OC1C2 | false | CCC12CC3CCC(C)C3CC1C2 | S=C1NCC2=CC3CC3ON12 | 193.231 | 48.0587 | 0.28788 | 3 | 1 | 20 | 48.29 |
NC(=S)N1CC2C=CC(O)C2N=C1 | NC(=S)N1C=NC2C(O)C=CC2C1 | false | CC(C)C1CCC2C(C)CCC2C1 | C1=CC2CNC=NC2C1 | 197.263 | 54.4082 | -0.5106 | 3 | 2 | 24 | 61.85 |
CCC(N)C(N)(C(C)N)S(N)(=O)=O | CCC(N)C(N)(C(C)N)S(N)(=O)=O | true | CCC(C)C(C)(C(C)C)C(C)(C)C | 210.303 | 51.9414 | -1.9856 | 5 | 4 | 31 | 138.22 | |
CC1=C(Cl)C(=NS1)C(C#N)C(N)=N | Cc1snc(C(C#N)C(=N)N)c1Cl | false | CCC(C(C)C)C1CCC(C)C1C | c1cnsc1 | 214.681 | 52.1291 | 1.64807 | 4 | 2 | 20 | 86.55 |
CC1NC(C)(C1O)S(=O)(=O)CC#N | CC1NC(C)(S(=O)(=O)CC#N)C1O | false | CCCC(C)(C)C1(C)CC(C)C1C | C1CNC1 | 204.251 | 46.4093 | -1.00642 | 5 | 2 | 25 | 90.19 |
CN1SC=CC1=NC1=NC(C)=CN1 | Cc1c[nH]c(N=c2ccsn2C)n1 | false | CC1CCC(CC2CCCC2C)C1 | c1c[nH]c(N=c2ccs[nH]2)n1 | 194.263 | 51.8377 | 1.35052 | 4 | 1 | 23 | 45.97 |
NC12C=CCOC11ONS(=O)(=O)C21 | NC12C=CCOC13ONS(=O)(=O)C23 | false | CC1(C)CCC23CCCCC2(C)C13 | O=S1(=O)NOC23OCC=CC2C31 | 204.207 | 41.6699 | -1.7866 | 5 | 2 | 21 | 90.65 |
CCCCC1CC(=C)S(=O)(=O)N1C | C=C1CC(CCCC)N(C)S1(=O)=O | false | CCCCC1CC(C)C(C)(C)C1C | C=C1CCNS1(=O)=O | 203.307 | 53.7528 | 1.7242 | 2 | 0 | 30 | 37.38 |
NN1SC2=NC1=NCCC1CC2C1 | NN1SC2=NC1=NCCC1CC2C1 | true | CC1CC2CC1CCCC1CC2C1 | C1CC2CC(C2)C2=NC(=N1)NS2 | 196.279 | 54.1854 | 1.0083 | 5 | 1 | 25 | 53.98 |
CN1CC2(C)CN(C=N)C2S1(=O)=O | CN1CC2(C)CN(C=N)C2S1(=O)=O | true | CCC1CC2(C)CC(C)C(C)(C)C12 | O=S1(=O)NCC2CNC21 | 203.267 | 48.9345 | -0.48333 | 3 | 1 | 26 | 64.47 |
CC1=NNC(=S)NC(C)(C#C)C1O | C#CC1(C)NC(=S)NN=C(C)C1O | false | CCC1(C)CC(C)CCC(C)C1C | S=C1NCCC=NN1 | 197.263 | 55.2232 | -0.4072 | 3 | 3 | 24 | 56.65 |
CC1CC2C=CC3C(N23)S(=O)(=O)N1 | CC1CC2C=CC3C(N23)S(=O)(=O)N1 | true | CC1CC2CCC3C2C3C(C)(C)C1 | O=S1(=O)NCCC2C=CC3C1N23 | 200.263 | 48.4775 | -0.3533 | 3 | 1 | 25 | 49.18 |
NS(=O)(=O)OCC=CCN(O)C=N | N=CN(O)CC=CCOS(N)(=O)=O | false | CCC(C)CCCCCC(C)(C)C | 209.227 | 45.4754 | -0.93903 | 5 | 3 | 24 | 116.71 | |
CC(O)C1=CCNC2=C1C=C(N)S2 | CC(O)C1=CCNc2sc(N)cc21 | false | CC1CC2CCCC(C(C)C)C2C1 | C1=Cc2ccsc2NC1 | 196.275 | 56.8789 | 1.52 | 4 | 3 | 25 | 58.28 |
CCC(CC)NCC(=O)S(C)(=O)=O | CCC(CC)NCC(=O)S(C)(=O)=O | true | CCC(CC)CCC(C)C(C)(C)C | 207.295 | 52.2235 | 0.3358 | 4 | 1 | 30 | 63.24 | |
OC1(CNC1)S(=O)(=O)C=CN1CC1 | O=S(=O)(C=CN1CC1)C1(O)CNC1 | false | CC(C)(CCC1CC1)C1(C)CCC1 | O=S(=O)(C=CN1CC1)C1CNC1 | 204.251 | 47.4523 | -1.5202 | 5 | 2 | 25 | 69.41 |
N=C1C=CC2CNS(=O)(=O)N=CN12 | N=C1C=CC2CNS(=O)(=O)N=CN12 | true | CC1CCC2CCC(C)(C)CCC12 | N=C1C=CC2CNS(=O)(=O)N=CN12 | 200.223 | 47.9082 | -0.91963 | 3 | 2 | 21 | 85.62 |
CC1OC2=C(SC=C2)N(C=N)N=C1 | CC1C=NN(C=N)c2sccc2O1 | false | CCC1CCC(C)CC2CCCC12 | C1=NNc2sccc2OC1 | 195.247 | 54.1637 | 1.92827 | 4 | 1 | 22 | 48.68 |
CC(=O)C1=CSC=C1C(=C)CC#N | C=C(CC#N)c1cscc1C(C)=O | false | CCCC(C)C1CCCC1C(C)C | c1ccsc1 | 191.255 | 53.5875 | 2.87758 | 3 | 0 | 22 | 40.86 |
CNCCC1=C(OC)SN(O)C1=O | CNCCc1c(OC)sn(O)c1=O | false | CCCCC1C(CC)CC(C)C1C | O=c1ccs[nH]1 | 204.251 | 49.9462 | -0.0824 | 6 | 2 | 25 | 63.49 |
CN(C)N(C)C(=S)NC=CCC=O | CN(C)N(C)C(=S)NC=CCC=O | true | CCCCCCC(C)C(C)C(C)C | 201.295 | 57.0047 | 0.372 | 3 | 1 | 28 | 35.58 | |
CC=COC1=C(C)C(=N)N(S1)C=N | CC=COc1sn(C=N)c(=N)c1C | false | CCCCC1CC(CC)C(C)C1C | N=c1ccs[nH]1 | 197.263 | 52.5244 | 1.70506 | 5 | 2 | 24 | 61.86 |
S=C1NC2C3C4(CO4)C=CCC23N1 | S=C1NC2C3C4(C=CCC23N1)CO4 | false | CC1CC2C3C4(CCCC23C1)CC4 | S=C1NC2C3C4(C=CCC23N1)CO4 | 194.259 | 51.3184 | -0.0698 | 2 | 2 | 23 | 36.59 |
NC1CNC2=C(C1)SC(=C2)C(N)=O | NC(=O)c1cc2c(s1)CC(N)CN2 | false | CC1CCC2CC(C(C)C)CC2C1 | c1cc2c(s1)CCCN2 | 197.263 | 53.006 | 0.1423 | 4 | 3 | 24 | 81.14 |
OC1CCC(C2CN2)S(=O)(=O)CC1 | O=S1(=O)CCC(O)CCC1C1CN1 | false | CC1CCC(C2CC2)C(C)(C)CC1 | O=S1(=O)CCCCCC1C1CN1 | 205.279 | 49.2233 | -0.7136 | 4 | 2 | 28 | 76.31 |
CC1CN2C(CC(=NO)S2(=O)=O)=C1 | CC1C=C2CC(=NO)S(=O)(=O)N2C1 | false | CCC1CC2CC(C)CC2C1(C)C | N=C1CC2=CCCN2S1(=O)=O | 202.235 | 46.7113 | 0.3432 | 4 | 1 | 23 | 69.97 |
CC#CC1CC(C)S(=O)(=O)C2CN12 | CC#CC1CC(C)S(=O)(=O)C2CN12 | true | CCCC1CC(C)C(C)(C)C2CC12 | O=S1(=O)CCCN2CC21 | 199.275 | 50.7308 | 0.227 | 3 | 0 | 26 | 37.15 |
CC1C2CC(C1CO2)S(=O)(=O)C#C | C#CS(=O)(=O)C1CC2OCC1C2C | false | CCC(C)(C)C1CC2CCC1C2C | C1CC2CC1CO2 | 200.259 | 48.5518 | 0.4153 | 3 | 0 | 25 | 43.37 |
C#CC1CC2=C(N=NS2)C11COC1 | C#CC1Cc2snnc2C12COC2 | false | CCC1CC2CCCC2C12CCC2 | C1CC2(COC2)c2nnsc21 | 192.243 | 48.433 | 0.6116 | 4 | 0 | 21 | 35.01 |
CC1C(C)C1CNC1=CC(Cl)=CN1 | CC1C(C)C1CNc1cc(Cl)c[nH]1 | false | CC1CCC(CCC2C(C)C2C)C1 | c1c[nH]c(NCC2CC2)c1 | 198.697 | 56.1104 | 2.982 | 1 | 2 | 28 | 27.82 |
CC(OC1=CSC(=N)N1)C(=O)C=C | C=CC(=O)C(C)Oc1csc(=N)[nH]1 | false | CCC(C)C(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 198.247 | 49.8184 | 1.07807 | 4 | 2 | 23 | 65.94 |
NCC1(ON=C2SC=CN2O1)C#C | C#CC1(CN)ON=C2SC=CN2O1 | false | CCC1(CC)CCC2CCCC2C1 | C1=CN2OCON=C2S1 | 197.219 | 48.7934 | 0.0274 | 6 | 1 | 20 | 60.08 |
N=C1OC2=C3C(CN3SC2=N1)C#C | C#CC1Cn2sc3nc(=N)oc-3c21 | false | CCC1CC2CC3CC(C)CC3C12 | N=c1nc2sn3c(c-2o1)CC3 | 191.215 | 46.4207 | 0.85227 | 5 | 1 | 18 | 54.81 |
CCC1NC2C=CNC(=S)NC12C | CCC1NC2C=CNC(=S)NC21C | false | CCC1CC2CCCC(C)CC12C | S=C1NC=CC2NCC2N1 | 197.307 | 57.4171 | 0.4869 | 2 | 3 | 28 | 36.09 |
CC1C2NC(=S)N(CC#N)N(C)C12 | CC1C2NC(=S)N(CC#N)N(C)C12 | true | CCCC1C(C)CC2C(C)C2C1C | S=C1NNC2CC2N1 | 196.279 | 52.5557 | -0.06622 | 3 | 1 | 25 | 42.3 |
CC=CCC(=C)C1=C(C)SC=C1O | C=C(CC=CC)c1c(O)csc1C | false | CCCCC(C)C1C(C)CCC1C | c1ccsc1 | 194.299 | 59.1858 | 3.74152 | 2 | 1 | 27 | 20.23 |
CC1(N)CCC1CCC1=CSN=C1 | CC1(N)CCC1CCc1cnsc1 | false | CC1(C)CCC1CCC1CCCC1 | c1nscc1CCC1CCC1 | 196.319 | 55.7514 | 2.2031 | 3 | 1 | 29 | 38.91 |
CC1=CNCCNN(C(N)=S)C1=O | CC1=CNCCNN(C(N)=S)C1=O | true | CC(C)C1CCCCCC(C)C1C | O=C1C=CNCCNN1 | 200.267 | 53.3938 | -0.9298 | 4 | 3 | 25 | 70.39 |
S=C1NCC2=NNC3CC=CC3N12 | S=C1NCC2=NNC3CC=CC3N12 | true | CC1CCC2CCC3CCCC3C12 | S=C1NCC2=NNC3CC=CC3N12 | 194.263 | 54.3434 | -0.2097 | 3 | 2 | 23 | 39.66 |
CC1=NSC(O)=C1N1CC1C(N)=N | Cc1nsc(O)c1N1CC1C(=N)N | false | CC(C)C1CC1C1C(C)CCC1C | c1nscc1N1CC1 | 198.251 | 51.5639 | 0.28169 | 5 | 3 | 23 | 86 |
CC#CC(C)N1SC2=NN=CC2=N1 | CC#CC(C)n1nc2cnnc-2s1 | false | CCCC(C)C1CC2CCCC2C1 | c1nnc2s[nH]nc1-2 | 192.247 | 50.477 | 1.4237 | 5 | 0 | 21 | 43.6 |
CNN1C2(C)CC(O)(C=C2)S1(=O)=O | CNN1C2(C)C=CC(O)(C2)S1(=O)=O | false | CCC1C2(C)CCC(C)(C2)C1(C)C | O=S1(=O)NC2C=CC1C2 | 204.251 | 46.9303 | -0.8266 | 4 | 2 | 25 | 69.64 |
O=CCNCC1=CCC2=C1C=NS2 | O=CCNCC1=CCc2sncc21 | false | CCCCCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 194.259 | 52.7287 | 0.8711 | 4 | 1 | 23 | 41.99 |
O=CC1C2CCC2CS(=O)(=O)C1=O | O=CC1C(=O)S(=O)(=O)CC2CCC21 | false | CCC1C2CCC2CC(C)(C)C1C | O=C1CC2CCC2CS1(=O)=O | 202.231 | 44.5618 | -0.2173 | 4 | 0 | 23 | 68.28 |
CCC1CC2=NOC=NN2S1(=O)=O | CCC1CC2=NOC=NN2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)CCC2=NOC=NN21 | 203.223 | 46.4668 | 0.0875 | 5 | 0 | 22 | 71.33 |
NC1=C(Cl)C2=C(O1)C1=CN=CN1C2 | Nc1oc2c(c1Cl)Cn1cncc1-2 | false | CC1CC2C3CCCC3CC2C1C | c1cc2c(o1)-c1cncn1C2 | 195.609 | 48.4534 | 1.7404 | 4 | 1 | 19 | 56.98 |
CN1CC(=C)C(C#N)=C1NC(N)=S | C=C1CN(C)C(NC(N)=S)=C1C#N | false | CCC1C(C)CC(C)C1CC(C)C | C=C1C=CNC1 | 194.263 | 54.3301 | 0.05638 | 3 | 2 | 23 | 65.08 |
C1OC2=C(N=CS2)C11CC=CCN1 | C1=CCC2(COc3scnc32)NC1 | false | C1CCC2(CC1)CCC1CCCC12 | C1=CCC2(COc3scnc32)NC1 | 194.259 | 51.0467 | 1.2803 | 4 | 1 | 23 | 34.15 |
CC1N=C(NC1C(N)=N)S(C)(=O)=O | CC1N=C(S(C)(=O)=O)NC1C(=N)N | false | CC(C)C1CC(C(C)(C)C)CC1C | C1=NCCN1 | 204.255 | 50.5786 | -1.31673 | 5 | 3 | 25 | 108.4 |
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