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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(CC2=NSN=C2)NC=CC1=O | CC1(Cc2cnsn2)NC=CC1=O | false | CC1CCCC1(C)CC1CCCC1 | O=C1C=CNC1Cc1cnsn1 | 195.247 | 49.3007 | 0.5253 | 5 | 1 | 22 | 54.88 |
C=NNS(=O)(=O)C12COC1COC2 | C=NNS(=O)(=O)C12COCC1OC2 | false | CCCC(C)(C)C12CCCC1CC2 | C1OCC2OCC12 | 206.223 | 44.8945 | -1.3108 | 5 | 1 | 23 | 76.99 |
NCCC1=CC(Cl)=C(N)C(O1)=NO | NCCc1cc(Cl)c(N)c(=NO)o1 | false | CCCC1CC(C)C(C)C(CC)C1 | N=c1cccco1 | 203.629 | 48.2383 | 0.3063 | 5 | 3 | 23 | 97.77 |
OS(=O)(=O)C(OC(=O)CC=C)C=C | C=CCC(=O)OC(C=C)S(=O)(=O)O | false | CCCC(C)CC(CC)C(C)(C)C | 206.219 | 46.4396 | 0.5056 | 4 | 1 | 23 | 80.67 | |
CN=C(N)C(CC#CC)S(O)(=O)=O | CC#CCC(C(N)=NC)S(=O)(=O)O | false | CCCCC(C(C)CC)C(C)(C)C | 204.251 | 50.95 | -0.3568 | 3 | 2 | 25 | 92.75 | |
CC(N1SN=NC1=N)C(C)=CCO | CC(=CCO)C(C)n1snnc1=N | false | CCCC(C)C(C)C1CCCC1C | N=c1nns[nH]1 | 200.267 | 49.3075 | 0.31867 | 6 | 2 | 25 | 74.79 |
COC1(CN)CC(O)C2=C1C=CS2 | COC1(CN)CC(O)c2sccc21 | false | CCC1(CC)CC(C)C2CCCC21 | c1cc2c(s1)CCC2 | 199.275 | 51.6372 | 0.9856 | 4 | 2 | 26 | 55.48 |
CC1=C(NC(C=C)=C1)C1=NN=CS1 | C=Cc1cc(C)c(-c2nncs2)[nH]1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1c[nH]c(-c2nncs2)c1 | 191.259 | 54.5237 | 2.48462 | 3 | 1 | 22 | 41.57 |
NCC(N)CC(=C)N1C=C(Cl)C=N1 | C=C(CC(N)CN)n1cc(Cl)cn1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cn[nH]c1 | 200.673 | 54.2138 | 0.6833 | 4 | 2 | 26 | 69.86 |
NS(=O)(=O)CC=C(CC#C)CC#C | C#CCC(=CCS(N)(=O)=O)CC#C | false | CCCC(CCC)CCC(C)(C)C | 197.259 | 52.9572 | 0.2479 | 2 | 1 | 24 | 60.16 | |
O=CC1C2CN3C(C3S1(=O)=O)C2=O | O=CC1C2CN3C(C2=O)C3S1(=O)=O | false | CCC1C2CC3C(C2C)C3C1(C)C | O=C1C2CN3C1C3S(=O)(=O)C2 | 201.203 | 41.5508 | -1.8085 | 5 | 0 | 20 | 71.29 |
CCS(=O)(=O)NC=NC=CC(O)=O | CCS(=O)(=O)NC=NC=CC(=O)O | false | CCC(C)(C)CCCCCC(C)C | 206.223 | 47.8643 | -0.4477 | 4 | 2 | 23 | 95.83 | |
CC(C)C1C2CC(CC2C)S1(=O)=O | CC(C)C1C2CC(CC2C)S1(=O)=O | true | CC(C)C1C2CC(CC2C)C1(C)C | O=S1(=O)CC2CCC1C2 | 202.319 | 53.2218 | 1.8541 | 2 | 0 | 31 | 34.14 |
CCC(OC(=C)S(C)(=O)=O)=NNC | C=C(OC(CC)=NNC)S(C)(=O)=O | false | CCCC(CC)CC(C)C(C)(C)C | 206.267 | 51.8545 | 0.4617 | 5 | 1 | 27 | 67.76 | |
CC1C2C3C4C(N2C1C4=C)S3(=O)=O | C=C1C2C3C4C(C)C1N4C2S3(=O)=O | false | CC1C2C(C)C3C4C1C2C3C4(C)C | C=C1C2C3C4CC1N4C2S3(=O)=O | 197.259 | 47.7048 | -0.002 | 3 | 0 | 24 | 37.38 |
CC1CCC2=C(C3CC3N2)S1(=O)=O | CC1CCC2=C(C3CC3N2)S1(=O)=O | true | CC1CCC2CC3CC3C2C1(C)C | O=S1(=O)CCCC2=C1C1CC1N2 | 199.275 | 49.6725 | 0.7868 | 3 | 1 | 26 | 46.17 |
CCC1CC(C)=C(O1)C1=CSN=N1 | CCC1CC(C)=C(c2csnn2)O1 | false | CCC1CC(C)C(C2CCCC2)C1 | C1=C(c2csnn2)OCC1 | 196.275 | 52.284 | 2.468 | 4 | 0 | 25 | 35.01 |
CC1=NC2=C(S1)C1(COC1=O)CN2 | Cc1nc2c(s1)C1(CN2)COC1=O | false | CC1CC2CCC3(CCC3C)C2C1 | O=C1OCC12CNc1ncsc12 | 196.231 | 47.9777 | 0.67162 | 5 | 1 | 21 | 51.22 |
CC1=C(C#N)C2=C(CON=CN2)S1 | Cc1sc2c(c1C#N)NC=NOC2 | false | CCC1C(C)CC2CCCCCC21 | C1=NOCc2sccc2N1 | 193.231 | 50.6747 | 1.8136 | 5 | 1 | 20 | 57.41 |
CN=C1C2OS(=O)(=O)OC2=NN1C | CN=C1C2OS(=O)(=O)OC2=NN1C | true | CCC1C(C)CC2CC(C)(C)CC21 | N=C1NN=C2OS(=O)(=O)OC12 | 205.195 | 43.4348 | -1.0662 | 6 | 0 | 20 | 80.56 |
CC1=C(C)C(Cl)=C(S1)N1C=NN=N1 | Cc1sc(-n2cnnn2)c(Cl)c1C | false | CC1CC(C2CCCC2)C(C)C1C | c1csc(-n2cnnn2)c1 | 214.681 | 51.515 | 1.99404 | 5 | 0 | 20 | 43.6 |
OC1CONC(=O)C2=C1C(Cl)=CN2 | O=C1NOCC(O)c2c(Cl)c[nH]c21 | false | CC1CCCC(C)C2C(C)CCC12 | O=C1NOCCc2cc[nH]c21 | 202.597 | 44.1807 | 0.3765 | 3 | 3 | 20 | 74.35 |
OC1CC(NC2=NC=C(O)S2)C1=O | O=C1C(O)CC1Nc1ncc(O)s1 | false | CC1CCC(CC2CC(C)C2C)C1 | O=C1CCC1Nc1nccs1 | 200.219 | 46.8203 | -0.0371 | 6 | 3 | 21 | 82.45 |
OC1=C(N=NS1)C1CCC1(O)C#C | C#CC1(O)CCC1c1nnsc1O | false | CCC1(C)CCC1C1CCCC1C | c1snnc1C1CCC1 | 196.231 | 47.3316 | 0.4854 | 5 | 2 | 21 | 66.24 |
NC1=C2OC(S1)=NOCOCC#C2 | NC1=C2C#CCOCON=C(O2)S1 | false | CC1CC2CCCCCCCC1C2 | C1#CC2=CSC(=NOCOC1)O2 | 198.203 | 47.0044 | 0.1563 | 6 | 1 | 19 | 66.07 |
NC1CC(=C)C(O)CC1NC(N)=S | C=C1CC(N)C(NC(N)=S)CC1O | false | CC(C)CC1CC(C)C(C)CC1C | C=C1CCCCC1 | 201.295 | 56.0653 | -0.7736 | 3 | 4 | 28 | 84.3 |
CC1CCCN2N=C3SC=NC3=C12 | CC1CCCn2nc3scnc3c21 | false | CC1CCCC2CC3CCCC3C12 | c1nc2c3n(nc2s1)CCCC3 | 193.275 | 53.054 | 2.3901 | 4 | 0 | 24 | 30.71 |
CC1=CC2=C(S1)C(C)=CC(=C)C=N2 | C=C1C=Nc2cc(C)sc2C(C)=C1 | false | CC1CCC2CC(C)CC2C(C)C1 | C=C1C=Cc2sccc2N=C1 | 189.283 | 59.999 | 3.73192 | 2 | 0 | 24 | 12.36 |
CC12COC(C1)ONC(=S)N2C=C | C=CN1C(=S)NOC2CC1(C)CO2 | false | CCC1C(C)CCC2CCC1(C)C2 | S=C1NOC2CC(CO2)N1 | 200.263 | 51.6167 | 0.7567 | 3 | 1 | 25 | 33.73 |
CC(NC(=S)N(C)CCCN)C#C | C#CC(C)NC(=S)N(C)CCCN | false | CCCCC(C)C(C)CC(C)CC | 199.323 | 60.3301 | 0.1632 | 2 | 2 | 30 | 41.29 | |
C1OC2CC3=C(SC4=C3C=CO4)C12 | c1cc2c3c(sc2o1)C1COC1C3 | false | C1CC2CC3C4CCC4CC3C2C1 | c1cc2c3c(sc2o1)C1COC1C3 | 192.239 | 50.276 | 2.5328 | 3 | 0 | 21 | 22.37 |
O=S1(=O)CC2=COC(CCCN1)O2 | O=S1(=O)CC2=COC(CCCN1)O2 | true | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CC2=COC(CCCN1)O2 | 205.235 | 45.0645 | -0.0861 | 4 | 1 | 24 | 64.63 |
C=C1OC(=O)C2CC12C1=NSC=N1 | C=C1OC(=O)C2CC12c1ncsn1 | false | CC1CC(C)C2(C3CCCC3)CC12 | C=C1OC(=O)C2CC12c1ncsn1 | 194.215 | 44.926 | 0.8663 | 5 | 0 | 19 | 52.08 |
CC(CO)S(=O)(=O)C(CO)CC=O | CC(CO)S(=O)(=O)C(CO)CC=O | true | CCCC(CC)C(C)(C)C(C)CC | 210.251 | 47.0224 | -1.2681 | 5 | 2 | 27 | 91.67 | |
O=CC12CS(=O)(=O)C3NC(C=C1)C23 | O=CC12C=CC3NC(C31)S(=O)(=O)C2 | false | CCC12CCC3CC(C31)C(C)(C)C2 | O=S1(=O)CC2C=CC3NC1C23 | 199.231 | 45.6255 | -0.916 | 4 | 1 | 22 | 63.24 |
CC12CNC(C=C1)C2(C)S(C)(=O)=O | CC12C=CC(NC1)C2(C)S(C)(=O)=O | false | CC(C)(C)C1(C)C2CCC1(C)CC2 | C1=CC2CC1CN2 | 201.291 | 52.2865 | 0.3376 | 3 | 1 | 28 | 46.17 |
NS(=O)(=O)N1C2CC3=C(OCO3)C12 | NS(=O)(=O)N1C2CC3=C(OCO3)C21 | false | CC(C)(C)C1C2CC3CCCC3C21 | C1OC2=C(O1)C1NC1C2 | 204.207 | 41.2022 | -1.1377 | 4 | 1 | 21 | 81.63 |
CC1(CN=C2N=CSN2C1)C1CC1 | CC1(C2CC2)CN=C2N=CSN2C1 | false | CC1(C2CC2)CCC2CCCC2C1 | C1=NC2=NCC(C3CC3)CN2S1 | 195.291 | 55.922 | 1.7644 | 4 | 0 | 26 | 27.96 |
ON1C(=N)SC2=C1C(=O)C1CCC21 | N=c1sc2c(n1O)C(=O)C1CCC21 | false | CC1CC2C3CCC3C(C)C2C1C | N=c1[nH]c2c(s1)C1CCC1C2=O | 196.231 | 45.1437 | 0.95627 | 5 | 2 | 21 | 66.08 |
CC(C(=O)NO)C1=CN(C)C=C1Cl | CC(C(=O)NO)c1cn(C)cc1Cl | false | CCC(C)C(C)C1CC(C)CC1C | c1cc[nH]c1 | 202.641 | 48.7672 | 1.2874 | 3 | 2 | 24 | 54.26 |
COC=CCC1=C(N)CCS1(=O)=O | COC=CCC1=C(N)CCS1(=O)=O | true | CCCCCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 203.263 | 50.3832 | 0.5254 | 4 | 1 | 26 | 69.39 |
OC(COC1=NSC=C1C#N)C=C | C=CC(O)COc1nscc1C#N | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 196.231 | 48.5278 | 0.94048 | 5 | 1 | 21 | 66.14 |
CC1(N)CN2NC(=S)N(CC12)C=O | CC1(N)CN2NC(=S)N(C=O)CC21 | false | CCC1CC2C(CC1C)CC2(C)C | S=C1NCC2CCN2N1 | 200.267 | 51.5901 | -1.3505 | 4 | 2 | 25 | 61.6 |
NC1=C2N(OC1=O)SC=C2C1CC1 | Nc1c(=O)on2scc(C3CC3)c12 | false | CC1CC2CCC(C3CC3)C2C1C | O=c1cc2c(C3CC3)csn2o1 | 196.231 | 50.1974 | 1.4136 | 5 | 1 | 21 | 60.64 |
C=C1N2C=CC1=CC#CCNC2=S | C=c1c2ccn1C(=S)NCC#CC=2 | false | CC1CCCCCC2CCC1C2C | C=c1c2ccn1C(=S)NCC#CC=2 | 188.255 | 57.4437 | -0.5815 | 2 | 1 | 21 | 16.96 |
CC(C)C(=O)N(C)C1=NNSC1=O | CC(C)C(=O)N(C)c1n[nH]sc1=O | false | CC(C)C(C)C(C)C1CCCC1C | O=c1cn[nH]s1 | 201.251 | 50.9827 | 0.4502 | 4 | 1 | 24 | 66.06 |
CN(CC#C)C1=C(OC=O)SC=N1 | C#CCN(C)c1ncsc1OC=O | false | CCCC(C)C1CCCC1CCC | c1cscn1 | 196.231 | 50.909 | 0.7477 | 5 | 0 | 21 | 42.43 |
CS(=O)(=O)OC1CC2OC=CC12O | CS(=O)(=O)OC1CC2OC=CC21O | false | CC(C)(C)CC1CC2CCCC21C | C1=CC2CCC2O1 | 206.219 | 43.2966 | -0.6215 | 5 | 1 | 23 | 72.83 |
N=C1NC=C(S1)C1CCC2CCC12 | N=c1[nH]cc(C2CCC3CCC32)s1 | false | CC1CCC(C2CCC3CCC32)C1 | N=c1[nH]cc(C2CCC3CCC32)s1 | 194.303 | 52.7134 | 2.45927 | 2 | 2 | 27 | 39.64 |
COC1=NN2SC=CC2=NCC1O | COC1=NN2SC=CC2=NCC1O | true | CCC1CC2CCCC2CCC1C | C1=CC2=NCCC=NN2S1 | 199.235 | 51.3228 | 0.1968 | 6 | 1 | 22 | 57.42 |
NC1=C2SC=C1C(=N)NOCC=C2 | N=C1NOCC=Cc2scc1c2N | false | CC1CCCCCC2CCC1C2C | N=C1NOCC=Cc2cc1cs2 | 195.247 | 53.6818 | 1.20367 | 4 | 3 | 22 | 71.13 |
CC1CS(=O)(=O)N(C=C)C2CC12C | C=CN1C2CC2(C)C(C)CS1(=O)=O | false | CCC1C2CC2(C)C(C)CC1(C)C | O=S1(=O)CCC2CC2N1 | 201.291 | 51.4988 | 1.19 | 2 | 0 | 28 | 37.38 |
CC1=C2N(SC=C2C(N)=O)C(=O)N1 | Cc1[nH]c(=O)n2scc(C(N)=O)c12 | false | CC(C)C1CCC2C(C)CC(C)C12 | O=c1[nH]cc2ccsn12 | 197.219 | 49.1496 | 0.09642 | 4 | 2 | 20 | 80.36 |
COC=CC(C=C)C1=CC(N)=CS1 | C=CC(C=COC)c1cc(N)cs1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 195.287 | 57.8184 | 2.76 | 3 | 1 | 26 | 35.25 |
CCN=C1NC(=CS1)C(OC)=CO | CCN=c1[nH]c(C(=CO)OC)cs1 | false | CCCC1CCC(C(CC)CC)C1 | N=c1[nH]ccs1 | 200.263 | 52.3885 | 1.4996 | 4 | 2 | 25 | 57.61 |
O=C1NC2CC2C1NC1=NSC=N1 | O=C1NC2CC2C1Nc1ncsn1 | false | CC1CC2CC2C1CC1CCCC1 | O=C1NC2CC2C1Nc1ncsn1 | 196.235 | 47.3574 | -0.1631 | 5 | 2 | 21 | 66.91 |
CC1=CC2CS(=O)(=O)C3C(O)C1C23 | CC1=CC2CS(=O)(=O)C3C(O)C1C23 | true | CC1CC2CC(C)(C)C3C(C)C1C23 | O=S1(=O)CC2C=CC3CC1C32 | 200.259 | 47.8086 | -0.0336 | 3 | 1 | 25 | 54.37 |
CN1C2=NSC=C2CC11CC(N)C1 | CN1c2nscc2CC12CC(N)C2 | false | CC1CC2(C1)CC1CCCC1C2C | c1snc2c1CC1(CCC1)N2 | 195.291 | 54.1614 | 0.9953 | 4 | 1 | 26 | 42.15 |
CC(NCS(C)(=O)=O)C1NCC1O | CC(NCS(C)(=O)=O)C1NCC1O | true | CC1CCC1C(C)CCC(C)(C)C | C1CNC1 | 208.283 | 50.106 | -1.7007 | 5 | 3 | 29 | 78.43 |
ON=C(C=O)C(C#C)C1=NSN=C1 | C#CC(C(C=O)=NO)c1cnsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cnsn1 | 195.203 | 46.7685 | 0.284 | 6 | 1 | 18 | 75.44 |
CC1C#CCNN=CON1C(N)=S | CC1C#CCNN=CON1C(N)=S | true | CC(C)C1CCCCCCCC1C | C1#CCNOC=NNC1 | 198.251 | 53.4421 | -0.598 | 4 | 2 | 23 | 62.88 |
CCC1=C2SC=C(O)C2=C(N)N1C | CCc1c2scc(O)c2c(N)n1C | false | CCC1C(C)C(C)C2C(C)CCC12 | c1cc2c[nH]cc2s1 | 196.275 | 56.2512 | 2.09 | 4 | 2 | 25 | 51.18 |
CC1NS(=O)(=O)NCC1NC(C)=N | CC(=N)NC1CNS(=O)(=O)NC1C | false | CC(C)CC1CCC(C)(C)CC1C | O=S1(=O)NCCCN1 | 206.271 | 49.8446 | -1.23213 | 3 | 4 | 27 | 94.08 |
CC(C)=NN1C2CCC2N(N)C1=S | CC(C)=NN1C(=S)N(N)C2CCC21 | false | CC(C)CC1C(C)C(C)C2CCC21 | S=C1NC2CCC2N1 | 198.295 | 56.0564 | 0.6894 | 3 | 1 | 27 | 44.86 |
NCC12ONC(=S)NC1=CCC2N | NCC12ONC(=S)NC1=CCC2N | true | CCC12CCC(C)CC1CCC2C | S=C1NOC2CCC=C2N1 | 200.267 | 52.4152 | -1.2919 | 4 | 4 | 25 | 85.33 |
O=S1(=O)ON=C2NN=CC3(CC3)C12 | O=S1(=O)ON=C2NN=CC3(CC3)C21 | false | CC1(C)CCC2CCCC3(CC3)C21 | O=S1(=O)ON=C2NN=CC3(CC3)C21 | 201.207 | 44.5225 | -0.6023 | 6 | 1 | 20 | 80.12 |
OC(C1CC1OC=O)C1=CN=NS1 | O=COC1CC1C(O)c1cnns1 | false | CCCC1CC1C(C)C1CCCC1 | c1nnsc1CC1CC1 | 200.219 | 43.9128 | 0.133 | 6 | 1 | 21 | 72.31 |
NCC=C1OCC(=C)CNS1(=O)=O | C=C1CNS(=O)(=O)C(=CCN)OC1 | false | CCCC1CCC(C)CCC1(C)C | C=C1CNS(=O)(=O)C(=C)OC1 | 204.251 | 49.1519 | -0.7077 | 4 | 2 | 25 | 81.42 |
CCC1C=NN2CC2C2=C1SC=C2 | CCC1C=NN2CC2c2ccsc21 | false | CCC1CCC2CC2C2CCCC12 | C1=NN2CC2c2ccsc2C1 | 192.287 | 55.29 | 2.5978 | 3 | 0 | 25 | 15.37 |
CCC1(CC1)C1COS(=O)(=O)NO1 | CCC1(C2COS(=O)(=O)NO2)CC1 | false | CCC1(C2CCC(C)(C)CC2)CC1 | O=S1(=O)NOC(C2CC2)CO1 | 207.251 | 44.8385 | 0.3414 | 4 | 1 | 26 | 64.63 |
OC1C2(CN2CS1(=O)=O)C(=C)C=O | C=C(C=O)C12CN1CS(=O)(=O)C2O | false | CCC(C)C12CC1CC(C)(C)C2C | O=S1(=O)CC2CN2C1 | 203.219 | 44.4346 | -1.4998 | 5 | 1 | 22 | 74.45 |
COC(=NN(C)C)C(=C)S(N)(=O)=O | C=C(C(=NN(C)C)OC)S(N)(=O)=O | false | CCC(CC(C)C)C(C)C(C)(C)C | 207.255 | 50.3782 | -0.6899 | 5 | 1 | 26 | 84.99 | |
CCN1CC#CC#CC(C)NC1=S | CCN1CC#CC#CC(C)NC1=S | true | CCC1CCCCCC(C)CC1C | S=C1NCC#CC#CCN1 | 192.287 | 57.9947 | 0.5917 | 1 | 1 | 25 | 15.27 |
CN1CC2(C)NC(=S)N(N)C(=O)C12 | CN1CC2(C)NC(=S)N(N)C(=O)C12 | true | CC1CC2(C)CC(C)C2C(C)C1C | O=C1NC(=S)NC2CNC12 | 200.267 | 51.5901 | -1.3505 | 4 | 2 | 25 | 61.6 |
CC1C(N(C=N)C1=O)C1=CSC=N1 | CC1C(=O)N(C=N)C1c1cscn1 | false | CCC1C(C)C(C)C1C1CCCC1 | O=C1CC(c2cscn2)N1 | 195.247 | 49.6487 | 1.26957 | 4 | 1 | 22 | 57.05 |
C=NNCC1OCC(C=O)S1(=O)=O | C=NNCC1OCC(C=O)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | O=S1(=O)CCOC1 | 206.223 | 46.0635 | -1.4698 | 6 | 1 | 23 | 84.83 |
CC(=C)N1CCC(C)(NC1=S)C=O | C=C(C)N1CCC(C)(C=O)NC1=S | false | CCC1(C)CCC(C(C)C)C(C)C1 | S=C1NCCCN1 | 198.291 | 56.3397 | 1.0578 | 2 | 1 | 27 | 32.34 |
CCCNC(=O)C(C)C1=CC=CS1 | CCCNC(=O)C(C)c1cccs1 | false | CCCCC(C)C(C)C1CCCC1 | c1ccsc1 | 197.303 | 56.0347 | 2.3778 | 2 | 1 | 28 | 29.1 |
NC(=S)NC1=NCC=C1COC=O | NC(=S)NC1=NCC=C1COC=O | true | CCCCC1CCCC1CC(C)C | C1=CCN=C1 | 199.235 | 52.3221 | -0.6689 | 4 | 2 | 22 | 76.71 |
N=CN1C2C3CS(=O)(=O)C1C(=O)C23 | N=CN1C2C3CS(=O)(=O)C1C(=O)C32 | false | CCC1C2C3CC(C)(C)C1C(C)C32 | O=C1C2C3CS(=O)(=O)C1NC32 | 200.219 | 43.9725 | -1.15273 | 4 | 1 | 21 | 78.3 |
CC1CN=C2NC(C)=CN2C(=S)N1 | CC1=CN2C(=S)NC(C)CN=C2N1 | false | CC1CCC2CC(C)CC2C(C)C1 | S=C1NCCN=C2NC=CN12 | 196.279 | 56.2294 | 0.3855 | 3 | 2 | 25 | 39.66 |
CNC1C2CC(C2)C=CNS1(=O)=O | CNC1C2CC(C=CNS1(=O)=O)C2 | false | CCC1C2CC(CCCC1(C)C)C2 | O=S1(=O)CC2CC(C=CN1)C2 | 202.279 | 50.2572 | 0.0048 | 3 | 2 | 27 | 58.2 |
CC1=CC(=CC#C)C=C1S(O)(=O)=O | C#CC=C1C=C(C)C(S(=O)(=O)O)=C1 | false | CCCC1CC(C)C(C(C)(C)C)C1 | C=C1C=CC=C1 | 196.227 | 50.3046 | 1.2776 | 2 | 1 | 21 | 54.37 |
C=COC1(CNC1)C1=CSC(=O)S1 | C=COC1(c2csc(=O)s2)CNC1 | false | CCCC1(C2CCC(C)C2)CCC1 | O=c1scc(C2CNC2)s1 | 215.299 | 54.2957 | 1.1284 | 5 | 1 | 22 | 38.33 |
CNN=C1OC2=C(S1)C1(C)CC2N1 | CNN=c1oc2c(s1)C1(C)CC2N1 | false | CCCC1CC2C3CC(C)(C3)C2C1 | N=c1oc2c(s1)C1CC2N1 | 197.263 | 49.0534 | 0.6394 | 5 | 2 | 24 | 49.56 |
OC1C2CCC1(O)COCS2(=O)=O | O=S1(=O)COCC2(O)CCC1C2O | false | CC1C2CCC1(C)CCCC2(C)C | O=S1(=O)COCC2CCC1C2 | 208.235 | 43.7174 | -1.3567 | 5 | 2 | 25 | 83.83 |
NC12C(OCC1=C)C21CNC(=S)N1 | C=C1COC2C3(CNC(=S)N3)C12N | false | CC1CCC2(C1)C1CCC(C)C12C | C=C1COC2C1C21CNC(=S)N1 | 197.263 | 52.2658 | -1.131 | 3 | 3 | 24 | 59.31 |
CC1CC1C1CN(C1)C1=NSC=N1 | CC1CC1C1CN(c2ncsn2)C1 | false | CC1CC1C1CC(C2CCCC2)C1 | c1nc(N2CC(C3CC3)C2)ns1 | 195.291 | 52.883 | 1.6303 | 4 | 0 | 26 | 29.02 |
CCC1=CC2=C(Cl)C(Cl)=C1OCO2 | CCc1cc2c(Cl)c(Cl)c1OCO2 | false | CCC1CC2CCCC1C(C)C2C | c1cc2ccc1OCO2 | 219.067 | 51.963 | 3.2845 | 2 | 0 | 21 | 18.46 |
CC=CC1=CC2=C(SC(=O)O2)C1=C | C=C1C(C=CC)=Cc2oc(=O)sc21 | false | CCCC1CC2CC(C)CC2C1C | C=C1C=Cc2oc(=O)sc21 | 192.239 | 54.68 | 2.6876 | 3 | 0 | 21 | 30.21 |
CNCCC1CCC2=C1SC(C)=C2 | CNCCC1CCc2cc(C)sc21 | false | CCCCC1CCC2CC(C)CC12 | c1cc2c(s1)CCC2 | 195.331 | 58.6617 | 2.69582 | 2 | 1 | 30 | 12.03 |
N=CN1CC2=C(O1)C=C(OC=O)S2 | N=CN1Cc2sc(OC=O)cc2O1 | false | CCCC1CC2CC(CC)CC2C1 | c1cc2c(s1)CNO2 | 198.203 | 45.9657 | 0.99977 | 5 | 1 | 19 | 62.62 |
CC(CN)CC1=CC(Cl)=C(S1)C=C | C=Cc1sc(CC(C)CN)cc1Cl | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 215.749 | 61.3424 | 3.1818 | 2 | 1 | 27 | 26.02 |
NC1CCOC11ONS(=O)(=O)C1N | NC1CCOC12ONS(=O)(=O)C2N | false | CC1CCCC12CCC(C)(C)C2C | O=S1(=O)CC2(CCCO2)ON1 | 209.227 | 42.3913 | -2.4203 | 6 | 3 | 24 | 116.67 |
O=CC12CC3CCN1C2S(=O)(=O)N3 | O=CC12CC3CCN1C2S(=O)(=O)N3 | true | CCC12CC3CCC1C2C(C)(C)C3 | O=S1(=O)NC2CCN3C(C2)C31 | 202.235 | 44.3665 | -1.3388 | 4 | 1 | 23 | 66.25 |
NC1CC1(C1CN1)C1=CSC(=N)N1 | N=c1[nH]c(C2(C3CN3)CC2N)cs1 | false | CC1CCC(C2(C3CC3)CC2C)C1 | N=c1[nH]c(C2(C3CN3)CC2)cs1 | 196.279 | 50.5855 | -0.50373 | 4 | 4 | 25 | 87.6 |
CC12C(O)CC1NC(=S)N2C(N)=O | CC12C(O)CC1NC(=S)N2C(N)=O | true | CC(C)C1C(C)CC2CC(C)C21C | S=C1NC2CCC2N1 | 201.251 | 49.9729 | -0.8529 | 3 | 3 | 24 | 78.59 |
CS(=O)(=O)CC(=N)N=C(N)CCO | CS(=O)(=O)CC(=N)N=C(N)CCO | true | CCCC(C)CC(C)CC(C)(C)C | 207.255 | 50.7627 | -1.25213 | 4 | 3 | 26 | 116.6 | |
OC1C2CC1(O)S(=O)(=O)NN=CC2 | O=S1(=O)NN=CCC2CC1(O)C2O | false | CC1C2CCCCC(C)(C)C1(C)C2 | O=S1(=O)NN=CCC2CC1C2 | 206.223 | 44.2281 | -1.6353 | 5 | 3 | 23 | 98.99 |
OC1CNC(=S)N(NC=O)C(=C)C1 | C=C1CC(O)CNC(=S)N1NC=O | false | CCCC1C(C)CCC(C)CC1C | C=C1CCCNC(=S)N1 | 201.251 | 51.4032 | -0.8978 | 3 | 3 | 24 | 64.6 |
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