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(N)C2C=CC11CC2OS1(=O)=O | CC1(N)C2C=CC13CC2OS3(=O)=O | false | CC1(C)CC2CC13CCC2C3(C)C | O=S1(=O)OC2CC13C=CC2C3 | 201.247 | 46.3632 | -0.2391 | 4 | 1 | 24 | 69.39 |
CS(=O)(=O)C=C1CN=CNC1C#C | C#CC1NC=NCC1=CS(C)(=O)=O | false | CCC1CCCCC1CC(C)(C)C | C=C1CN=CNC1 | 198.247 | 52.0425 | -0.4518 | 4 | 1 | 23 | 58.53 |
CC(C)(CO)C(=C)C1=NSC=C1Cl | C=C(c1nscc1Cl)C(C)(C)CO | false | CCC(C)(C)C(C)C1CCCC1C | c1cnsc1 | 217.721 | 57.0248 | 2.8282 | 3 | 1 | 25 | 33.12 |
CC(=O)N1OC=NC2=CSC(N)=C12 | CC(=O)N1OC=Nc2csc(N)c21 | false | CC(C)C1CCCC2CCC(C)C21 | C1=Nc2cscc2NO1 | 197.219 | 51.1284 | 1.2882 | 5 | 1 | 20 | 67.92 |
CC(=O)N1C(=O)C2CC2CNC1=S | CC(=O)N1C(=O)C2CC2CNC1=S | true | CC(C)C1C(C)CCC2CC2C1C | O=C1NC(=S)NCC2CC12 | 198.247 | 49.7247 | -0.1143 | 3 | 1 | 23 | 49.41 |
OCC1COC2=NSC=C2C2CN12 | OCC1COc2nscc2C2CN12 | false | CCC1CCC2CCCC2C2CC12 | c1snc2c1C1CN1CCO2 | 198.247 | 47.9298 | 0.2531 | 5 | 1 | 23 | 45.36 |
CN1NC(=S)NC2=CC=C(O)N=C12 | CN1NC(=S)Nc2ccc(O)nc21 | false | CC1CC(C)C2CC(C)CCC2C1 | S=C1NNc2ncccc2N1 | 196.235 | 53.6612 | 0.4384 | 4 | 3 | 21 | 60.42 |
C=C1CCN=CN2C=C(O1)SC2=O | C=C1CCN=Cn2cc(sc2=O)O1 | false | CC1CCCCC2CC(C1)CC2C | C=C1CCN=Cn2cc(sc2=O)O1 | 196.231 | 51.721 | 1.0824 | 5 | 0 | 21 | 43.59 |
CC1=CC=CC(O)S(=O)(=O)N2CC12 | CC1=CC=CC(O)S(=O)(=O)N2CC12 | true | CC1CCCC(C)C(C)(C)C2CC12 | O=S1(=O)CC=CC=CC2CN21 | 201.247 | 48.3176 | -0.1651 | 3 | 1 | 24 | 57.38 |
C=CN(C=O)C=CC1=CNC(=N)S1 | C=CN(C=O)C=Cc1c[nH]c(=N)s1 | false | CCC(CC)CCC1CCC(C)C1 | N=c1[nH]ccs1 | 195.247 | 51.6584 | 1.12827 | 3 | 2 | 22 | 59.95 |
OC(CNS(=O)(=O)CCC#C)C#N | C#CCCS(=O)(=O)NCC(O)C#N | false | CCCCC(C)(C)CCC(C)CC | 202.235 | 46.8593 | -1.18642 | 4 | 2 | 23 | 90.19 | |
OC1=CC2=C(CC3CC(=O)C=C23)S1 | O=C1C=C2c3cc(O)sc3CC2C1 | false | CC1CC2CC3CC(C)CC3C2C1 | O=C1C=C2c3ccsc3CC2C1 | 192.239 | 50.7788 | 1.9822 | 3 | 1 | 21 | 37.3 |
CC1=CSC2=C1N1NCCOC1=C2 | Cc1csc2cc3n(c12)NCCO3 | false | CC1CCC2CC3CCCCC3C12 | c1cc2c(cc3n2NCCO3)s1 | 194.259 | 54.2747 | 1.94712 | 4 | 1 | 23 | 26.19 |
OCCOC1=C(Cl)C2=C(N1)OCC2 | OCCOc1[nH]c2c(c1Cl)CCO2 | false | CCCCC1CC2CCCC2C1C | c1cc2c([nH]1)OCC2 | 203.625 | 47.5825 | 0.9741 | 3 | 2 | 23 | 54.48 |
COC=CC(C)NCS(=O)(=O)OC | COC=CC(C)NCS(=O)(=O)OC | true | CCCCC(C)CCC(C)(C)CC | 209.267 | 49.5425 | 0.0583 | 5 | 1 | 28 | 64.63 | |
CC1=CCC2=CCN3C(=S)NCC123 | CC1=CCC2=CCN3C(=S)NCC123 | true | CC1CCC23C(C)CCC2CCC13 | S=C1NCC23C=CCC2=CCN13 | 192.287 | 56.4947 | 1.2053 | 1 | 1 | 25 | 15.27 |
CC1(N)C2CC1(C)OS(=O)(=O)C2N | CC12CC(C(N)S(=O)(=O)O1)C2(C)N | false | CC1C2CC(C)(CC1(C)C)C2(C)C | O=S1(=O)CC2CC(C2)O1 | 206.267 | 47.0846 | -0.8728 | 5 | 2 | 27 | 95.41 |
CCN1CC2OS(=O)(=O)C1CC2O | CCN1CC2OS(=O)(=O)C1CC2O | true | CCC1CC2CC(C)(C)C1CC2C | O=S1(=O)OC2CCC1NC2 | 207.251 | 45.4516 | -0.8724 | 5 | 1 | 26 | 66.84 |
O=CC1C2C(=O)C1C1=C2SNC1=O | O=CC1C2C(=O)C1c1c2s[nH]c1=O | false | CCC1C2C(C)C1C1C(C)CCC21 | O=C1C2CC1c1c2s[nH]c1=O | 195.199 | 44.9827 | 0.015 | 4 | 1 | 18 | 67 |
CC(=CC1C(O)C1O)N(N)C(N)=S | CC(=CC1C(O)C1O)N(N)C(N)=S | true | CC(C)C(C)C(C)CC1C(C)C1C | C1CC1 | 203.267 | 52.0724 | -1.3389 | 4 | 4 | 26 | 95.74 |
OC1CCC2=C1C1=CC(Cl)=CN1O2 | OC1CCc2on3cc(Cl)cc3c21 | false | CC1CC2CC3CCC(C)C3C2C1 | c1cc2c3c(on2c1)CCC3 | 197.621 | 47.9538 | 2.1653 | 3 | 1 | 21 | 37.78 |
NC(=S)N(O)CC1C2CC2CC1O | NC(=S)N(O)CC1C(O)CC2CC21 | false | CC(C)C(C)CC1C(C)CC2CC21 | C1CC2CC2C1 | 202.279 | 50.9887 | -0.0619 | 3 | 3 | 27 | 69.72 |
OC(=O)C1CC(=C)N(C=N)S1(=O)=O | C=C1CC(C(=O)O)S(=O)(=O)N1C=N | false | CCC1C(C)CC(C(C)C)C1(C)C | C=C1CCS(=O)(=O)N1 | 204.207 | 44.7233 | -0.40413 | 4 | 2 | 21 | 98.53 |
NNC(=S)N1CCN2CC2(CO)C1 | NNC(=S)N1CCN2CC2(CO)C1 | true | CCC(C)C1CCC2CC2(CC)C1 | C1CN2CC2CN1 | 202.283 | 52.8839 | -1.9031 | 4 | 3 | 27 | 64.53 |
CC=CC(=O)NS(=O)(=O)C1(C)CO1 | CC=CC(=O)NS(=O)(=O)C1(C)CO1 | true | CCCC(C)CC(C)(C)C1(C)CC1 | C1CO1 | 205.235 | 46.2335 | -0.2451 | 4 | 1 | 24 | 75.77 |
CNC1=C(C)S(=O)(=O)NC=NN1C | CNC1=C(C)S(=O)(=O)NC=NN1C | true | CCC1C(C)CCCC(C)(C)C1C | O=S1(=O)C=CNN=CN1 | 204.255 | 50.0702 | -0.7971 | 5 | 2 | 25 | 73.8 |
NN=C1SC=NN1C1=COCCC1 | NN=c1scnn1C1=COCCC1 | false | CCC1CCCC1C1CCCCC1 | N=c1scnn1C1=COCCC1 | 198.251 | 49.3134 | 0.3278 | 6 | 1 | 23 | 65.43 |
CCC1NCC1N1CC(N)S1(=O)=O | CCC1NCC1N1CC(N)S1(=O)=O | true | CCC1CCC1C1CC(C)C1(C)C | O=S1(=O)CCN1C1CNC1 | 205.283 | 49.4709 | -1.333 | 4 | 2 | 28 | 75.43 |
CC1CC1N1C(C)C(=N)NS1(=O)=O | CC1CC1N1C(C)C(=N)NS1(=O)=O | true | CC1CC(C)(C)C(C2CC2C)C1C | N=C1CN(C2CC2)S(=O)(=O)N1 | 203.267 | 48.6522 | -0.08943 | 3 | 2 | 26 | 73.26 |
CC=NN=CCC1=NSC(O)=C1N | CC=NN=CCc1nsc(O)c1N | false | CCCCCCC1CCC(C)C1C | c1cnsc1 | 198.251 | 54.5532 | 1.0499 | 6 | 2 | 23 | 83.86 |
CCC1(O)CC2NC(=S)NC(C)C12 | CCC1(O)CC2NC(=S)NC(C)C21 | false | CCC1(C)CC2CC(C)CC(C)C21 | S=C1NCC2CCC2N1 | 200.307 | 55.4672 | 0.3822 | 2 | 3 | 29 | 44.29 |
O=CC=CCCC1CCS(=O)(=O)C1 | O=CC=CCCC1CCS(=O)(=O)C1 | true | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 202.275 | 51.1988 | 0.9564 | 3 | 0 | 27 | 51.21 |
CC1(C)NC(=S)N(CC2OC12)C=N | CC1(C)NC(=S)N(C=N)CC2OC21 | false | CCC1CC2CC2C(C)(C)CC1C | S=C1NCC2OC2CN1 | 199.279 | 53.9634 | 0.32957 | 3 | 2 | 26 | 51.65 |
COCC(O)C(C)C1=CSC=C1O | COCC(O)C(C)c1cscc1O | false | CCCC(C)C(C)C1CCCC1C | c1ccsc1 | 202.275 | 52.2816 | 1.5645 | 4 | 2 | 27 | 49.69 |
CONC(=S)N1CC1C(C)(O)C=O | CONC(=S)N1CC1C(C)(O)C=O | true | CCCC(C)C1CC1C(C)(C)CC | C1CN1 | 204.251 | 49.9245 | -0.9436 | 4 | 2 | 25 | 61.57 |
CC1(C)NCCON2SC(=O)C=C12 | CC1(C)NCCOn2sc(=O)cc21 | false | CC1CC2CCCCC(C)(C)C2C1 | O=c1cc2n(s1)OCCNC2 | 200.263 | 51.0547 | 0.1767 | 5 | 1 | 25 | 43.26 |
CN1NC(=O)C(S1)=NOCC(C)=C | C=C(C)CON=c1sn(C)[nH]c1=O | false | CC(C)CCCC1CC(C)CC1C | N=c1s[nH][nH]c1=O | 201.251 | 50.2397 | 0.1833 | 5 | 1 | 24 | 59.38 |
O=S1(=O)CNN=CC1C1CC1C#N | N#CC1CC1C1C=NNCS1(=O)=O | false | CCC1CC1C1CCCCC1(C)C | O=S1(=O)CNN=CC1C1CC1 | 199.235 | 46.4125 | -0.52402 | 5 | 1 | 22 | 82.32 |
NC1C2CC1N=C1SNC(=O)N1C2 | NC1C2CC1N=C1SNC(=O)N1C2 | true | CC1CCC2CC3CC(CC12)C3C | O=C1NSC2=NC3CC(C3)CN12 | 198.251 | 50.1341 | -0.2548 | 4 | 2 | 23 | 70.72 |
CN1C2CON=C(C12C)S(O)(=O)=O | CN1C2CON=C(S(=O)(=O)O)C21C | false | CC1C2CCCC(C(C)(C)C)C12C | C1=NOCC2NC12 | 206.223 | 44.8916 | -0.7094 | 5 | 1 | 23 | 78.97 |
CCC12CS(=O)(=O)N1CCNC2C | CCC12CS(=O)(=O)N1CCNC2C | true | CCC12CC(C)(C)C1CCCC2C | O=S1(=O)CC2CNCCN21 | 204.295 | 50.9795 | -0.2277 | 3 | 1 | 29 | 49.41 |
C(NC1=C2SN=NC2=NS1)C1CC1 | C1CC1CNc1snc2nnsc12 | false | C1CC2CCC(CCC3CC3)C2C1 | C1CC1CNc1snc2nnsc12 | 212.303 | 54.3007 | 1.9697 | 6 | 1 | 21 | 50.7 |
COCC1CC2=CC(O)=C(Cl)C=C12 | COCC1Cc2cc(O)c(Cl)cc21 | false | CCCC1CC2CC(C)C(C)CC12 | c1ccc2c(c1)CC2 | 198.649 | 51.4378 | 2.3317 | 2 | 1 | 24 | 29.46 |
CONC(=S)NC=CC(=C)C1CN1 | C=C(C=CNC(=S)NOC)C1CN1 | false | CCCC(C)CCCC(C)C1CC1 | C1CN1 | 199.279 | 55.9491 | 0.0536 | 3 | 3 | 26 | 55.23 |
S=C1NCCC=CN1N=CC1CC1 | S=C1NCCC=CN1N=CC1CC1 | true | CC1CCCCCC1CCC1CC1 | S=C1NCCC=CN1N=CC1CC1 | 195.291 | 57.4127 | 1.4761 | 2 | 1 | 26 | 27.63 |
C=C(C#C)S(=O)(=O)CCNC1CC1 | C#CC(=C)S(=O)(=O)CCNC1CC1 | false | CCC(C)C(C)(C)CCCC1CC1 | C1CC1 | 199.275 | 52.7845 | 0.3001 | 3 | 1 | 26 | 46.17 |
CC1(CC(O)C=NN)CNC(=S)N1 | CC1(CC(O)C=NN)CNC(=S)N1 | true | CCCC(C)CC1(C)CCC(C)C1 | S=C1NCCN1 | 202.283 | 55.4446 | -1.0817 | 4 | 4 | 27 | 82.67 |
CNC(=S)N(C)C1COCC2NC12 | CNC(=S)N(C)C1COCC2NC21 | false | CCC(C)C(C)C1CCCC2CC21 | C1CC2NC2CO1 | 201.295 | 54.7394 | -0.8383 | 3 | 2 | 28 | 46.44 |
OC1C2C1S(=O)(=O)C1NC=NNC21 | O=S1(=O)C2NC=NNC2C2C(O)C21 | false | CC1C2C3CCCCC3C(C)(C)C12 | O=S1(=O)C2CC2C2NN=CNC21 | 203.223 | 44.544 | -2.3951 | 6 | 3 | 22 | 90.79 |
O=C1C2OC2C2=C1OC1=C2SN=N1 | O=C1c2oc3nnsc3c2C2OC12 | false | CC1C2CC2C2C3CCCC3CC12 | O=C1c2oc3nnsc3c2C2OC12 | 194.171 | 41.6255 | 0.9205 | 6 | 0 | 15 | 68.52 |
CC1NC2C(NC(N)=S)C2N2CC12 | CC1NC2C(NC(N)=S)C2N2CC12 | true | CC(C)CC1C2CC(C)C3CC3C12 | C1NC2CC2N2CC12 | 198.295 | 54.3768 | -1.3851 | 3 | 3 | 27 | 53.09 |
CC(C(O)=O)C(=C)C1=C(O)C=NS1 | C=C(c1sncc1O)C(C)C(=O)O | false | CC(C)C(C)C(C)C1CCCC1C | c1cnsc1 | 199.231 | 49.6126 | 1.5826 | 4 | 2 | 22 | 70.42 |
N=C1SNC2=C1C1CN1C1COC21 | N=c1s[nH]c2c1C1CN1C1COC21 | false | CC1CCC2C3CCC3C3CC3C12 | N=c1s[nH]c2c1C1CN1C1COC21 | 195.247 | 46.4524 | 0.36587 | 4 | 2 | 22 | 51.88 |
NC1=C(Cl)C=C(NCC2CNC2)S1 | Nc1sc(NCC2CNC2)cc1Cl | false | CC1CC(CCC2CCC2)CC1C | c1csc(NCC2CNC2)c1 | 217.725 | 58.5908 | 1.615 | 4 | 3 | 25 | 50.08 |
NC1=NSC2=C1C(NC2C=C)C=C | C=CC1NC(C=C)c2c(N)nsc21 | false | CCC1CC(CC)C2C(C)CCC12 | c1nsc2c1CNC2 | 193.275 | 55.5381 | 1.7827 | 4 | 2 | 24 | 50.94 |
O=S1(=O)CC2NC2C2=NN=CC2N1 | O=S1(=O)CC2NC2C2=NN=CC2N1 | true | CC1(C)CC2CCCC2C2CC2C1 | O=S1(=O)CC2NC2C2=NN=CC2N1 | 200.223 | 47.3492 | -1.9312 | 5 | 2 | 21 | 92.83 |
CC=C1OC2CC1N(O2)S(C)(=O)=O | CC=C1OC2CC1N(S(C)(=O)=O)O2 | false | CCC1CC2CC1C(C(C)(C)C)C2 | C=C1OC2CC1NO2 | 205.235 | 44.8028 | 0.212 | 4 | 0 | 24 | 55.84 |
CN1C=C(Cl)C2=C1C(=N)N=CC=C2 | Cn1cc(Cl)c2cccnc(=N)c21 | false | CC1CC(C)C2C(C)CCCCC12 | N=c1ncccc2cc[nH]c12 | 193.637 | 51.5787 | 1.70617 | 3 | 1 | 21 | 41.67 |
COC(CC1=C(C=C)N=NS1)C#N | C=Cc1nnsc1CC(C#N)OC | false | CCC(CC)CC1CCCC1CC | c1csnn1 | 195.247 | 50.114 | 1.26218 | 5 | 0 | 22 | 58.8 |
CC=C(CC=C)N1C=C(N)SC1=N | C=CCC(=CC)n1cc(N)sc1=N | false | CCCC(CC)C1CC(C)CC1C | N=c1[nH]ccs1 | 195.291 | 57.3371 | 2.04817 | 4 | 2 | 26 | 54.8 |
CC1=COC2=CSC(=O)N2C(=S)N1 | CC1=COc2csc(=O)n2C(=S)N1 | false | CC1CCC2CCC(C)C2C(C)C1 | O=c1scc2n1C(=S)NC=CO2 | 214.271 | 54.0957 | 0.8861 | 5 | 1 | 19 | 43.26 |
CN1SC(=NCC(=C)C(C)=O)N=N1 | C=C(CN=c1nnn(C)s1)C(C)=O | false | CC1CCC(CCC(C)C(C)C)C1 | N=c1nn[nH]s1 | 198.251 | 49.131 | -0.0775 | 6 | 0 | 23 | 60.14 |
OCCS(=O)(=O)C1=CCNN=CN1 | O=S(=O)(CCO)C1=CCNN=CN1 | false | CCCC(C)(C)C1CCCCCC1 | C1=CNC=NNC1 | 205.239 | 48.586 | -1.629 | 6 | 3 | 24 | 90.79 |
CC=CC(C)=CC1=NN(O)C=C1Cl | CC=CC(C)=Cc1nn(O)cc1Cl | false | CCCC(C)CC1CC(C)CC1C | c1cn[nH]c1 | 198.653 | 52.8865 | 2.7532 | 3 | 1 | 24 | 38.05 |
CN1C=NN=C1C1=C(Cl)C(O)=CO1 | Cn1cnnc1-c1occ(O)c1Cl | false | CC1CCC(C2CCCC2C)C1C | c1coc(-c2nnc[nH]2)c1 | 199.597 | 45.3798 | 1.4341 | 5 | 1 | 19 | 64.08 |
CN1SC(=O)C(CCN(N)C=O)=C1 | Cn1cc(CCN(N)C=O)c(=O)s1 | false | CCC(C)CCC1CC(C)CC1C | O=c1cc[nH]s1 | 201.251 | 50.2214 | -0.6786 | 5 | 1 | 24 | 68.33 |
NN=COCOC(=C)C1=CN=CS1 | C=C(OCOC=NN)c1cncs1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 199.235 | 50.8644 | 1.0065 | 6 | 1 | 22 | 69.73 |
CC1CC(CO1)C(O)C1=NC=NS1 | CC1CC(C(O)c2ncns2)CO1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1nsc(CC2CCOC2)n1 | 200.263 | 48.3898 | 0.9965 | 5 | 1 | 25 | 55.24 |
CC1(OCC(N)C=C1)C1=CSC=N1 | CC1(c2cscn2)C=CC(N)CO1 | false | CC1CCC(C)(C2CCCC2)CC1 | C1=CC(c2cscn2)OCC1 | 196.275 | 52.5334 | 1.272 | 4 | 1 | 25 | 48.14 |
CNC(=O)C=CC(C)C1=CSN=N1 | CNC(=O)C=CC(C)c1csnn1 | false | CCC(C)CCC(C)C1CCCC1 | c1csnn1 | 197.263 | 51.5307 | 0.9438 | 4 | 1 | 24 | 54.88 |
OC12CCC(OS1(=O)=O)C=COC2 | O=S1(=O)OC2C=COCC1(O)CC2 | false | CC1(C)CC2CCCCC1(C)CC2 | O=S1(=O)OC2C=COCC1CC2 | 206.219 | 43.0686 | -0.2723 | 5 | 1 | 23 | 72.83 |
C=C1OCCC1CC1=CNSC1=O | C=C1OCCC1Cc1c[nH]sc1=O | false | CC1CCCC1CC1CCCC1C | C=C1OCCC1Cc1c[nH]sc1=O | 197.259 | 51.8427 | 1.5291 | 3 | 1 | 24 | 42.09 |
CC(=C)OC1=C(N)SN(C=N)C1=O | C=C(C)Oc1c(N)sn(C=N)c1=O | false | CCC1CC(C)C(CC(C)C)C1C | O=c1ccs[nH]1 | 199.235 | 52.6151 | 0.85957 | 6 | 2 | 22 | 81.1 |
CC1=C(OC2=C(N)SC=C2O1)C=C | C=CC1=C(C)Oc2csc(N)c2O1 | false | CCC1CC2C(C)CCC2CC1C | C1=COc2cscc2O1 | 195.243 | 52.8844 | 2.519 | 4 | 1 | 22 | 44.48 |
CC1C2NC(C=C)C3C(N13)S2(=O)=O | C=CC1NC2C(C)N3C1C3S2(=O)=O | false | CCC1CC2C(C)C3C1C3C2(C)C | O=S1(=O)C2CN3C(CN2)C31 | 200.263 | 48.7055 | -0.7025 | 4 | 1 | 25 | 49.18 |
CC1(CC1C#N)N1NC(=O)C(Cl)=C1 | CC1(n2cc(Cl)c(=O)[nH]2)CC1C#N | false | CCC1CC1(C)C1CC(C)C(C)C1 | O=c1ccn(C2CC2)[nH]1 | 197.625 | 47.4307 | 1.08848 | 3 | 1 | 21 | 61.58 |
C1COC(C1)=CC#CC1=NSN=N1 | C(#Cc1nnsn1)C=C1CCCO1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1nnsn1)C=C1CCCO1 | 193.231 | 47.851 | 0.9789 | 5 | 0 | 20 | 47.9 |
CCC1(OC)ON=CC2=C1C=NS2 | CCC1(OC)ON=Cc2sncc21 | false | CCC1(CC)CCCC2CCCC21 | C1=NOCc2cnsc21 | 198.247 | 49.771 | 1.7164 | 5 | 0 | 23 | 43.71 |
CS(=O)(=O)C#CC=NN=CNC=O | CS(=O)(=O)C#CC=NN=CNC=O | true | CCCCCCCCCC(C)(C)C | 201.207 | 48.8035 | -1.248 | 5 | 1 | 20 | 87.96 | |
CN1CC2=CSC=C2CN=C1C#N | CN1Cc2cscc2CN=C1C#N | false | CCC1CCC2CCCC2CC1C | C1=NCc2cscc2CN1 | 191.259 | 52.538 | 1.61558 | 4 | 0 | 22 | 39.39 |
CC(C)(C)NC1(C)CNCS1(=O)=O | CC(C)(C)NC1(C)CNCS1(=O)=O | true | CC(C)(C)CC1(C)CCCC1(C)C | O=S1(=O)CCNC1 | 206.311 | 53.0832 | 0.0662 | 4 | 2 | 31 | 58.2 |
CC1CC2C3NCS(=O)(=O)C23C1O | CC1CC2C3NCS(=O)(=O)C23C1O | true | CC1CC2C3CCC(C)(C)C32C1C | O=S1(=O)CNC2C3CCCC321 | 203.263 | 46.7193 | -0.9002 | 4 | 2 | 26 | 66.4 |
CNCC1=NSC2=C1C(C)=C(C)C2 | CNCc1nsc2c1C(C)=C(C)C2 | false | CCCC1CCC2CC(C)C(C)C12 | C1=Cc2cnsc2C1 | 194.303 | 56.8497 | 2.212 | 3 | 1 | 27 | 24.92 |
O=CC=C1NC(=O)C=NNS1(=O)=O | O=CC=C1NC(=O)C=NNS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | C=C1NC(=O)C=NNS1(=O)=O | 203.179 | 42.8372 | -1.9383 | 5 | 2 | 18 | 104.7 |
CC(C)C1=C(SC=N1)C(N)CCO | CC(C)c1ncsc1C(N)CCO | false | CCCC(C)C1CCCC1C(C)C | c1cscn1 | 200.307 | 54.8342 | 1.6487 | 4 | 2 | 29 | 59.14 |
CN(C)CC(C)=NN1C=CSC1=N | CC(CN(C)C)=Nn1ccsc1=N | false | CC(C)CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 198.295 | 55.2247 | 0.81467 | 5 | 1 | 27 | 44.38 |
O=S1(=O)CC=C(CC(C#C)C#N)C1 | C#CC(C#N)CC1=CCS(=O)(=O)C1 | false | CCC(CC)CC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 195.243 | 49.2898 | 0.50428 | 3 | 0 | 22 | 57.93 |
CC=CCC1=C(CC=NO)C=NS1 | CC=CCc1sncc1CC=NO | false | CCCCC1CCCC1CCCC | c1cnsc1 | 196.275 | 54.6145 | 2.2642 | 4 | 1 | 25 | 45.48 |
CN(NC1CC1COC=C)C(N)=S | C=COCC1CC1NN(C)C(N)=S | false | CCCCC1CC1CC(C)C(C)C | C1CC1 | 201.295 | 55.7281 | 0.215 | 3 | 2 | 28 | 50.52 |
CC1(C)C=CC2(CS(=O)(=O)O2)C1=C | C=C1C(C)(C)C=CC12CS(=O)(=O)O2 | false | CC1C(C)(C)CCC12CC(C)(C)C2 | C=C1CC=CC12CS(=O)(=O)O2 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
CC(ONS(N)(=O)=O)C(C#C)C#C | C#CC(C#C)C(C)ONS(N)(=O)=O | false | CCC(CC)C(C)CCC(C)(C)C | 202.235 | 47.9459 | -1.0178 | 3 | 2 | 23 | 81.42 | |
CCC12CC3CC(CNC13)S2(=O)=O | CCC12CC3CC(CNC31)S2(=O)=O | false | CCC12CC3CC(CCC31)C2(C)C | O=S1(=O)C2CNC3C(C2)CC31 | 201.291 | 50.2445 | 0.314 | 3 | 1 | 28 | 46.17 |
CC1CN1C1=C2N(CC2=O)C(=O)S1 | CC1CN1c1sc(=O)n2c1C(=O)C2 | false | CC1CC1C1CC(C)C2CC(C)C21 | O=C1Cn2c1c(N1CC1)sc2=O | 196.231 | 49.7175 | 0.3146 | 5 | 0 | 21 | 42.08 |
CN(C1CN(C=O)N=C1C)C(N)=S | CC1=NN(C=O)CC1N(C)C(N)=S | false | CCC1CC(C)C(C(C)C(C)C)C1 | C1=NNCC1 | 200.267 | 54.2154 | -0.6217 | 3 | 1 | 25 | 61.93 |
C1CC2=NN=CN2C2=C(N1)SC=C2 | c1cc2c(s1)NCCc1nncn1-2 | false | C1CC2CCCC2C2CCCC2C1 | c1cc2c(s1)NCCc1nncn1-2 | 192.247 | 51.4297 | 1.2968 | 5 | 1 | 21 | 42.74 |
CC(C)C1=CC(=CN)C(=O)S1(=O)=O | CC(C)C1=CC(=CN)C(=O)S1(=O)=O | true | CCC1CC(C(C)C)C(C)(C)C1C | C=C1C=CS(=O)(=O)C1=O | 201.247 | 49.1182 | 0.3239 | 4 | 1 | 24 | 77.23 |
C1C2NCC#CC#CC3=C2C1=NS3 | C1#CCNC2Cc3nsc(c32)C#C1 | false | C1CCCC2CC3CCC(CC1)C23 | C1#CCNC2Cc3nsc(c32)C#C1 | 186.239 | 51.2157 | 0.6984 | 3 | 1 | 19 | 24.92 |
CC(=C)C(=CC1(C)CN1)S(O)(=O)=O | C=C(C)C(=CC1(C)CN1)S(=O)(=O)O | false | CC(C)C(CC1(C)CC1)C(C)(C)C | C1CN1 | 203.263 | 50.8533 | 0.6961 | 3 | 2 | 26 | 76.31 |
O=C1NCC1CC1CNS(=O)(=O)C1 | O=C1NCC1CC1CNS(=O)(=O)C1 | true | CC1CCC1CC1CCC(C)(C)C1 | O=C1NCC1CC1CNS(=O)(=O)C1 | 204.251 | 46.3962 | -1.3283 | 3 | 2 | 25 | 75.27 |
OCC1=C(N=CS1)C1CNC1C=O | O=CC1NCC1c1ncsc1CO | false | CCC1CCCC1C1CCC1CC | c1nc(C2CNC2)cs1 | 198.247 | 48.6325 | -0.1103 | 5 | 2 | 23 | 62.22 |
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