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(CC1C1CN1N=C)S(N)(=O)=O | C=NN1CC1C1CC1(C)S(N)(=O)=O | false | CCC1CC1C1CC1(C)C(C)(C)C | C1CC1C1CN1 | 203.267 | 49.6622 | -0.6467 | 4 | 1 | 26 | 75.53 |
OC1C(N(C=O)C1=O)C1=CSN=C1 | O=CN1C(=O)C(O)C1c1cnsc1 | false | CCC1C(C)C(C)C1C1CCCC1 | O=C1CC(c2cnsc2)N1 | 198.203 | 43.7718 | -0.4563 | 5 | 1 | 19 | 70.5 |
COC1=C(C)C(=CN)S(=O)(=O)C1C | COC1=C(C)C(=CN)S(=O)(=O)C1C | true | CCC1C(C)C(CC)C(C)(C)C1C | C=C1C=CCS1(=O)=O | 203.263 | 50.3612 | 0.5238 | 4 | 1 | 26 | 69.39 |
O=C1C=C2COC=COC=CN1S2 | O=c1cc2sn1C=COC=COC2 | false | CC1CC2CCCCCCCC1C2 | O=c1cc2sn1C=COC=COC2 | 197.215 | 48.923 | 1.356 | 5 | 0 | 20 | 40.46 |
CCC(NC1C=COS1(=O)=O)C=C | C=CC(CC)NC1C=COS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CC=CO1 | 203.263 | 50.3445 | 0.7404 | 4 | 1 | 26 | 55.4 |
N=C1CC2C3OC4=CSN=C4C23N1 | N=C1CC2C3Oc4csnc4C23N1 | false | CC1CC2C3CC4CCCC4C23C1 | N=C1CC2C3Oc4csnc4C23N1 | 193.231 | 47.1774 | 0.69977 | 4 | 2 | 20 | 58 |
CCC1=CC(NS(=O)(=O)N1)=CC=O | CCC1=CC(=CC=O)NS(=O)(=O)N1 | false | CCCC1CC(CC)CC(C)(C)C1 | C=C1C=CNS(=O)(=O)N1 | 202.235 | 47.7122 | -0.1993 | 3 | 2 | 23 | 75.27 |
OS(=O)(=O)C(CCCN1CC1)C#C | C#CC(CCCN1CC1)S(=O)(=O)O | false | CCC(CCCC1CC1)C(C)(C)C | C1CN1 | 203.263 | 49.8436 | -0.0282 | 3 | 1 | 26 | 57.38 |
NC(=S)N1C=CC(O)C2OCCC12 | NC(=S)N1C=CC(O)C2OCCC21 | false | CC(C)C1CCC(C)C2CCCC12 | C1=CNC2CCOC2C1 | 200.263 | 51.9162 | -0.4223 | 3 | 2 | 25 | 58.72 |
CC1=C2C3C=NNC(C3N)C2=NS1 | Cc1snc2c1C1C=NNC2C1N | false | CC1CCC2C3CCCC(C3C)C12 | C1=NNC2CC1c1csnc12 | 194.263 | 51.9361 | 0.50612 | 5 | 2 | 23 | 63.3 |
NC1=NSC2=C1OC1CCCN2C1 | Nc1nsc2c1OC1CCCN2C1 | false | CC1CCC2C3CCCC(C3)CC12 | c1nsc2c1OC1CCCN2C1 | 197.263 | 52.3894 | 1.0865 | 5 | 1 | 24 | 51.38 |
CN1NS(=O)(=O)C(=O)CC1CC=O | CN1NS(=O)(=O)C(=O)CC1CC=O | true | CCCC1CC(C)C(C)(C)CC1C | O=C1CCNNS1(=O)=O | 206.223 | 43.9115 | -1.3595 | 5 | 1 | 23 | 83.55 |
O=C1NNCC1(C#N)C1=CN=CS1 | N#CC1(c2cncs2)CNNC1=O | false | CCC1(C2CCCC2)CCCC1C | O=C1NNCC1c1cncs1 | 194.219 | 45.5504 | -0.46112 | 5 | 2 | 19 | 77.81 |
NC(=S)NC1=CC2=C(NC2=O)C=N1 | NC(=S)Nc1cc2c(cn1)NC2=O | false | CC(C)CC1CCC2CC(C)C2C1 | O=C1Nc2cnccc21 | 194.219 | 52.5983 | 0.3028 | 3 | 3 | 19 | 80.04 |
COCOC1C2CS(=O)(=O)CNC12 | COCOC1C2CS(=O)(=O)CNC21 | false | CCCCC1C2CCC(C)(C)CC12 | O=S1(=O)CNC2CC2C1 | 207.251 | 45.8165 | -1.0506 | 5 | 1 | 26 | 64.63 |
CC1(NC(=S)NN=C1)C#CC(N)=O | CC1(C#CC(N)=O)C=NNC(=S)N1 | false | CC(C)CCC1(C)CCCC(C)C1 | S=C1NCC=NN1 | 196.235 | 52.7368 | -1.3027 | 3 | 3 | 21 | 79.51 |
C=C1CCC2C1S(=O)(=O)CN2C=N | C=C1CCC2C1S(=O)(=O)CN2C=N | true | CCC1CC(C)(C)C2C(C)CCC12 | C=C1CCC2NCS(=O)(=O)C12 | 200.263 | 50.3595 | 0.36857 | 3 | 1 | 25 | 61.23 |
CC(NC=O)=C(C)C1=CC=C(O)S1 | CC(NC=O)=C(C)c1ccc(O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1ccsc1 | 197.259 | 53.4515 | 1.9506 | 3 | 2 | 24 | 49.33 |
NC12CN(C1)C1=C2NC2=C1C=CS2 | NC12CN(C1)c1c2[nH]c2sccc12 | false | CC12CC(C1)C1C3CCCC3CC12 | c1cc2c3c([nH]c2s1)C1CN3C1 | 191.259 | 54.2541 | 1.217 | 3 | 2 | 22 | 45.05 |
OC1=CC=C2CC(OC2=C1Cl)C=C | C=CC1Cc2ccc(O)c(Cl)c2O1 | false | CCC1CC2CCC(C)C(C)C2C1 | c1ccc2c(c1)CCO2 | 196.633 | 51.4338 | 2.5351 | 2 | 1 | 22 | 29.46 |
CC1C2CC(NS1(=O)=O)(C=O)C2O | CC1C2CC(C=O)(NS1(=O)=O)C2O | false | CCC12CC(C(C)C(C)(C)C1)C2C | O=S1(=O)CC2CC(C2)N1 | 205.235 | 44.4263 | -1.3736 | 4 | 2 | 24 | 83.47 |
CNC1=NN2N3CC3CCC2=C1Cl | CNc1nn2c(c1Cl)CCC1CN12 | false | CCC1CC2C3CC3CCC2C1C | c1cc2n(n1)N1CC1CC2 | 198.657 | 51.9767 | 0.8446 | 4 | 1 | 24 | 32.86 |
CON=CNC1CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CC1NC=NOC | false | CCCCCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)O1 | 206.223 | 46.4365 | -0.592 | 5 | 1 | 23 | 76.99 |
CN1CC(C)=C(CCS(C)(=O)=O)C1 | CC1=C(CCS(C)(=O)=O)CN(C)C1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | C1=CCNC1 | 203.307 | 54.5248 | 0.683 | 3 | 0 | 30 | 37.38 |
CC1(CC(NS(N)(=O)=O)C=O)CN1 | CC1(CC(C=O)NS(N)(=O)=O)CN1 | false | CCC(CC(C)(C)C)CC1(C)CC1 | C1CN1 | 207.255 | 47.1196 | -1.901 | 4 | 3 | 26 | 111.2 |
CC(C=C)=CC(N)C1=C(O)SC=N1 | C=CC(C)=CC(N)c1ncsc1O | false | CCC(C)CC(C)C1CCCC1C | c1cscn1 | 196.275 | 54.6612 | 1.9808 | 4 | 2 | 25 | 59.14 |
OC1CNC2=C(C=C1)N=C(S2)C=O | O=Cc1nc2c(s1)NCC(O)C=C2 | false | CCC1CC2CCC(C)CCC2C1 | C1=Cc2ncsc2NCC1 | 196.231 | 51.032 | 0.7552 | 5 | 2 | 21 | 62.22 |
C=CC1=CSC(S1)=NNC1COC1 | C=Cc1csc(=NNC2COC2)s1 | false | CCC1CCC(CCC2CCC2)C1 | c1csc(=NNC2COC2)s1 | 214.315 | 55.5927 | 1.2567 | 5 | 1 | 23 | 33.62 |
O=S(=O)(C#N)C#CCC1=NN=CC1 | N#CS(=O)(=O)C#CCC1=NN=CC1 | false | CCC(C)(C)CCCC1CCCC1 | C1=NN=CC1 | 195.203 | 47.4698 | 0.06378 | 5 | 0 | 18 | 82.65 |
OC1=C(SN=N1)C1=C(C=CC1)C#C | C#CC1=C(c2snnc2O)CC=C1 | false | CCC1CCCC1C1CCCC1C | C1=CCC(c2cnns2)=C1 | 190.227 | 51.0838 | 1.5904 | 4 | 1 | 19 | 46.01 |
CC12CC3N=CNC1C3CS2(=O)=O | CC12CC3N=CNC1C3CS2(=O)=O | true | CC1(C)CC2C3CCCC2C1(C)C3 | O=S1(=O)CC2C3CC1C2NC=N3 | 200.263 | 49.5025 | -0.4379 | 4 | 1 | 25 | 58.53 |
C=CCNC1CC1S(=O)(=O)CC#N | C=CCNC1CC1S(=O)(=O)CC#N | true | CCCCC1CC1C(C)(C)CCC | C1CC1 | 200.263 | 49.7925 | -0.15872 | 4 | 1 | 25 | 69.96 |
ClC1=CN=CC2=C1C1=CNC(=O)N21 | O=c1[nH]cc2n1-c1cncc(Cl)c1-2 | false | CC1CCCC2C1C1CCC(C)C21 | O=c1[nH]cc2n1-c1cnccc1-2 | 193.593 | 48.1887 | 1.1944 | 3 | 1 | 17 | 50.68 |
CCC(O)C#CC1=CC=C(CO)S1 | CCC(O)C#Cc1ccc(CO)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 196.271 | 53.4176 | 1.3628 | 3 | 2 | 25 | 40.46 |
O=S1(=O)C2NC1C1C2C11OC=NO1 | O=S1(=O)C2NC1C1C2C12OC=NO2 | false | CC1(C)C2CC1C1C2C12CCCC2 | O=S1(=O)C2NC1C1C2C12OC=NO2 | 202.191 | 40.0045 | -1.3974 | 6 | 1 | 19 | 76.99 |
NC(=N)C1(O)CCNC2=CSN=C12 | N=C(N)C1(O)CCNc2csnc21 | false | CC(C)C1(C)CCCC2CCCC21 | c1snc2c1NCCC2 | 198.251 | 51.0316 | 0.08227 | 5 | 4 | 23 | 95.02 |
OC1CC1N(C=O)C1=CNC(=N)S1 | N=c1[nH]cc(N(C=O)C2CC2O)s1 | false | CCC(C1CCC(C)C1)C1CC1C | N=c1[nH]cc(NC2CC2)s1 | 199.235 | 47.4792 | -0.34833 | 4 | 3 | 22 | 80.18 |
OC1=C2C3C4NC4C4C(N34)C2=NS1 | Oc1snc2c1C1C3NC3C3C2N13 | false | CC1CCC2C1C1C3CC3C3C2C13 | c1snc2c1C1C3NC3C3C2N13 | 193.231 | 45.5995 | -0.0173 | 5 | 2 | 20 | 58.07 |
C=CC(NN=C)=CS(=O)(=O)C1CO1 | C=CC(=CS(=O)(=O)C1CO1)NN=C | false | CCCC(CC)CC(C)(C)C1CC1 | C1CO1 | 202.235 | 49.6245 | -0.0099 | 5 | 1 | 23 | 71.06 |
CCC1C(CC)N1C1=NC(=O)SN1 | CCC1C(CC)N1c1nc(=O)s[nH]1 | false | CCC1C(CC)C1C1CCC(C)C1 | O=c1nc(N2CC2)[nH]s1 | 199.279 | 53.3717 | 1.2086 | 4 | 1 | 26 | 48.76 |
CC(C)OC1=C(NC=N)N=C(N)S1 | CC(C)Oc1sc(N)nc1NC=N | false | CCCC1CC(C)CC1CC(C)C | c1cscn1 | 200.267 | 54.6968 | 1.53147 | 5 | 3 | 25 | 84.02 |
CCC=CC1C2COCS(=O)(=O)N12 | CCC=CC1C2COCS(=O)(=O)N12 | true | CCCCC1C2CCCC(C)(C)C12 | O=S1(=O)COCC2CN21 | 203.263 | 48.5848 | 0.3229 | 3 | 0 | 26 | 46.38 |
CC=CN(C(C)=O)C1=NSC(=O)N1 | CC=CN(C(C)=O)c1nsc(=O)[nH]1 | false | CCCC(C(C)C)C1CCC(C)C1 | O=c1[nH]cns1 | 199.235 | 50.7087 | 0.7179 | 4 | 1 | 22 | 66.06 |
N=C1C2NC2CCN1C1=NSC=C1 | N=C1C2NC2CCN1c1ccsn1 | false | CC1C(C2CCCC2)CCC2CC21 | N=C1C2NC2CCN1c1ccsn1 | 194.263 | 52.5154 | 0.67087 | 4 | 2 | 23 | 61.92 |
OCCOCC1=CC(Cl)=C(N1)C#C | C#Cc1[nH]c(COCCO)cc1Cl | false | CCCCCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 199.637 | 50.4795 | 1.1583 | 2 | 2 | 23 | 45.25 |
CNCCC1CS(=O)(=O)NOC1C | CNCCC1CS(=O)(=O)NOC1C | true | CCCCC1CC(C)(C)CCC1C | O=S1(=O)CCCON1 | 208.283 | 49.5032 | -0.5348 | 4 | 2 | 29 | 67.43 |
CCC1C(NC(=S)N1O)C1CC1O | CCC1C(C2CC2O)NC(=S)N1O | false | CCC1C(C)C(C)CC1C1CC1C | S=C1NCC(C2CC2)N1 | 202.279 | 51.34 | 0.0937 | 3 | 3 | 27 | 55.73 |
OC1C=CN=CNNC1S(O)(=O)=O | O=S(=O)(O)C1NNC=NC=CC1O | false | CC1CCCCCCC1C(C)(C)C | C1=CN=CNNCC1 | 207.211 | 45.2468 | -1.789 | 6 | 4 | 22 | 111.02 |
NCC(O)(CO)CC1=NSC=C1Cl | NCC(O)(CO)Cc1nscc1Cl | false | CCC(C)(CC)CC1CCCC1C | c1cnsc1 | 222.697 | 51.918 | 0.0211 | 5 | 3 | 24 | 79.37 |
COC=C1OS(=O)(=O)C(=O)C1C=C | C=CC1C(=O)S(=O)(=O)OC1=COC | false | CCCC1CC(C)(C)C(C)C1CC | C=C1CC(=O)S(=O)(=O)O1 | 204.203 | 43.7908 | 0.163 | 5 | 0 | 21 | 69.67 |
CNC1CC(C)(C1C)S(=O)(=O)CO | CNC1CC(C)(S(=O)(=O)CO)C1C | false | CCC1CC(C)(C(C)(C)CC)C1C | C1CCC1 | 207.295 | 51.0393 | -0.2625 | 4 | 2 | 30 | 66.4 |
CC#CC1CNNS(=O)(=O)C(=C)C1 | C=C1CC(C#CC)CNNS1(=O)=O | false | CCCC1CCCC(C)(C)C(C)C1 | C=C1CCCNNS1(=O)=O | 200.263 | 50.7552 | -0.0327 | 3 | 2 | 25 | 58.2 |
O=CS(=O)(=O)NC1=NC(=CN1)C#C | C#Cc1c[nH]c(NS(=O)(=O)C=O)n1 | false | CCC1CCC(CC(C)(C)CC)C1 | c1c[nH]cn1 | 199.191 | 45.8157 | -0.6771 | 4 | 2 | 18 | 91.92 |
NS(=O)(=O)C(=C)CN1N=CCC1=N | C=C(CN1N=CCC1=N)S(N)(=O)=O | false | CC1CCCC1CC(C)C(C)(C)C | N=C1CC=NN1 | 202.239 | 49.7889 | -0.54263 | 4 | 2 | 23 | 99.61 |
N=C1CC2C(=COS2(=O)=O)C(=N)N1 | N=C1CC2C(=COS2(=O)=O)C(=N)N1 | true | CC1CC(C)C2CCC(C)(C)C2C1 | N=C1CC2C(=COS2(=O)=O)C(=N)N1 | 201.207 | 45.0819 | -0.45326 | 5 | 3 | 20 | 103.1 |
CC1CC2C(N)C2C2=CSC=C2C1 | CC1Cc2cscc2C2C(N)C2C1 | false | CC1CC2CCCC2C2C(C)C2C1 | c1scc2c1CCCC1CC21 | 193.315 | 56.0104 | 2.3711 | 2 | 1 | 28 | 26.02 |
CC1=NC(=CN1)C(N)=CS(O)(=O)=O | Cc1nc(C(N)=CS(=O)(=O)O)c[nH]1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | c1c[nH]cn1 | 203.223 | 47.0377 | -0.13698 | 4 | 3 | 22 | 109.07 |
NS(=O)(=O)N1C=CC(=O)OCC1=N | N=C1COC(=O)C=CN1S(N)(=O)=O | false | CC1CCC(C)C(C(C)(C)C)CC1 | N=C1COC(=O)C=CN1 | 205.195 | 42.7719 | -1.46033 | 5 | 2 | 20 | 113.55 |
CC1C2CC=CNC(=S)N(C=C)C12 | C=CN1C(=S)NC=CCC2C(C)C21 | false | CCC1C(C)CCCCC2C(C)C12 | S=C1NC=CCC2CC2N1 | 194.303 | 57.9687 | 1.8583 | 1 | 1 | 27 | 15.27 |
OCC12OCC1S(=O)(=O)COC2=C | C=C1OCS(=O)(=O)C2COC12CO | false | CCC12CCC1C(C)(C)CCC2C | C=C1OCS(=O)(=O)C2COC12 | 206.219 | 43.5686 | -0.9675 | 5 | 1 | 23 | 72.83 |
O=CNN1C=CCOCCS1(=O)=O | O=CNN1C=CCOCCS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)CCOCC=CN1 | 206.223 | 44.7845 | -1.1769 | 4 | 1 | 23 | 75.71 |
CN1C(C#N)C(CN2CC2)NC1=S | CN1C(=S)NC(CN2CC2)C1C#N | false | CCC1C(CC2CC2)CC(C)C1C | S=C1NCC(CN2CC2)N1 | 196.279 | 53.1257 | -0.61732 | 3 | 1 | 25 | 42.07 |
CC#CC1(CNC2=C1SC=N2)C=O | CC#CC1(C=O)CNc2ncsc21 | false | CCCC1(CC)CCC2CCCC21 | c1nc2c(s1)CCN2 | 192.243 | 51.7957 | 1.0286 | 4 | 1 | 21 | 41.99 |
NC(=S)N1CC11CCOC1CCO | NC(=S)N1CC12CCOC2CCO | false | CCCC1CCCC12CC2C(C)C | C1CC2(CN2)CO1 | 202.279 | 52.2822 | -0.5443 | 3 | 2 | 27 | 58.49 |
CC1(O)C(N)C2CN2C(=S)NC1=C | C=C1NC(=S)N2CC2C(N)C1(C)O | false | CC1CC(C)C(C)(C)C(C)C2CC12 | C=C1CCC2CN2C(=S)N1 | 199.279 | 53.9669 | -0.8493 | 3 | 3 | 26 | 61.29 |
O=CC(C#N)C1CNC(=S)NC=N1 | N#CC(C=O)C1CNC(=S)NC=N1 | false | CCC(CC)C1CCCC(C)CC1 | S=C1NC=NCCN1 | 196.235 | 51.1834 | -0.80032 | 4 | 2 | 21 | 77.28 |
CC(CC1CNC(=S)N1)C#CC=C | C=CC#CC(C)CC1CNC(=S)N1 | false | CCCCC(C)CC1CCC(C)C1 | S=C1NCCN1 | 194.303 | 59.2784 | 1.0483 | 1 | 2 | 27 | 24.06 |
CC=CC1CN(C=NN=C)S1(=O)=O | C=NN=CN1CC(C=CC)S1(=O)=O | false | CCCCC1CC(CCC)C1(C)C | O=S1(=O)CCN1 | 201.251 | 52.2688 | 0.2204 | 4 | 0 | 24 | 62.1 |
O=CC1=C2CCCCC=CC2=CS1 | O=Cc1scc2c1CCCCC=C2 | false | CCC1CCC2CCCCCCC12 | C1=Cc2cscc2CCCC1 | 192.283 | 56.2955 | 3.3002 | 2 | 0 | 25 | 17.07 |
CC1OC2(CNS2(=O)=O)C(N)C1=C | C=C1C(C)OC2(CNS2(=O)=O)C1N | false | CC1CC2(CCC2(C)C)C(C)C1C | C=C1COC2(CNS2(=O)=O)C1 | 204.251 | 47.3159 | -1.0821 | 4 | 2 | 25 | 81.42 |
CC12OCOC11C3CC3S(=O)(=O)C21 | CC12OCOC13C1CC1S(=O)(=O)C23 | false | CC1(C)C2CC2C23CCCC2(C)C13 | O=S1(=O)C2CC2C23OCOC2C31 | 202.231 | 42.7758 | -0.3127 | 4 | 0 | 23 | 52.6 |
OCCC(=C)C1=C2SC=CC2=NO1 | C=C(CCO)c1onc2ccsc12 | false | CCCC(C)C1CCC2CCCC21 | c1cc2nocc2s1 | 195.243 | 52.6228 | 2.2849 | 4 | 1 | 22 | 46.26 |
OC1CC1C(=O)CC1CNS1(=O)=O | O=C(CC1CNS1(=O)=O)C1CC1O | false | CC1CC1C(C)CC1CCC1(C)C | O=C(CC1CNS1(=O)=O)C1CC1 | 205.235 | 44.4483 | -1.372 | 4 | 2 | 24 | 83.47 |
CC1(C)C=CC(=O)C(=C1)S(N)(=O)=O | CC1(C)C=CC(=O)C(S(N)(=O)=O)=C1 | false | CC1CCC(C)(C)CC1C(C)(C)C | O=C1C=CCC=C1 | 201.247 | 49.1182 | 0.3239 | 3 | 1 | 24 | 77.23 |
O=CCC1=NN(C2COC2)C(=O)S1 | O=CCc1nn(C2COC2)c(=O)s1 | false | CCCC1CC(C)C(C2CCC2)C1 | O=c1scnn1C1COC1 | 200.219 | 45.998 | -0.3825 | 6 | 0 | 21 | 61.19 |
CC1N(C2CC2)S(=O)(=O)C1(C)C=C | C=CC1(C)C(C)N(C2CC2)S1(=O)=O | false | CCC1(C)C(C)C(C2CC2)C1(C)C | O=S1(=O)CCN1C1CC1 | 201.291 | 51.8448 | 1.1274 | 2 | 0 | 28 | 37.38 |
CCC1C2OC2C2NC12S(C)(=O)=O | CCC1C2OC2C2NC12S(C)(=O)=O | true | CCC1C2CC2C2CC12C(C)(C)C | C1C2NC2C2OC12 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 68.61 |
CCC12CC(O1)C1C(N1C)S2(=O)=O | CCC12CC(O1)C1C(N1C)S2(=O)=O | true | CCC12CC(C1)C1C(C)C1C2(C)C | O=S1(=O)C2CC(O2)C2NC21 | 203.263 | 46.7708 | -0.0499 | 4 | 0 | 26 | 46.38 |
N=C1NC2C3C(N3CS2(=O)=O)C1=O | N=C1NC2C3C(C1=O)N3CS2(=O)=O | false | CC1CC2C3C(CC2(C)C)C3C1C | N=C1NC2C3C(C1=O)N3CS2(=O)=O | 201.207 | 42.8592 | -2.09923 | 5 | 2 | 20 | 90.1 |
CCC1=C(CCCO)SC(S1)=NO | CCc1sc(=NO)sc1CCCO | false | CCCCC1CC(CC)CC1CC | N=c1sccs1 | 219.331 | 54.3303 | 1.5868 | 5 | 2 | 26 | 52.82 |
CN1C=CC2=C1C(COC=C)=NS2 | C=COCc1nsc2ccn(C)c12 | false | CCCCC1CCC2CCC(C)C12 | c1cc2sncc2[nH]1 | 194.259 | 53.577 | 2.2949 | 4 | 0 | 23 | 27.05 |
CNCC1OC2=NSC=C2NC1=O | CNCC1Oc2nscc2NC1=O | false | CCCC1CC2CCCC2CC1C | O=C1COc2nscc2N1 | 199.235 | 49.0864 | 0.062 | 5 | 2 | 22 | 63.25 |
CNC1=NC=NC(C)S(=O)(=O)CO1 | CNC1=NC=NC(C)S(=O)(=O)CO1 | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CN=CN=COC1 | 205.239 | 49.3205 | -0.6614 | 6 | 1 | 24 | 80.12 |
CC(C)NC1=CSC2=C1NC=C2O | CC(C)Nc1csc2c(O)c[nH]c12 | false | CC(C)CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 196.275 | 56.5992 | 2.7553 | 3 | 3 | 25 | 48.05 |
NC(=S)N1C=NOC2OCC(=C)C12 | C=C1COC2ON=CN(C(N)=S)C12 | false | CC(C)C1CCCC2CCC(C)C21 | C=C1COC2ON=CNC12 | 199.235 | 50.8694 | -0.2134 | 4 | 1 | 22 | 60.08 |
CC(C#N)N1CCC(C#C)S1(=O)=O | C#CC1CCN(C(C)C#N)S1(=O)=O | false | CCC(C)C1CCC(CC)C1(C)C | O=S1(=O)CCCN1 | 198.247 | 47.9388 | -0.06422 | 3 | 0 | 23 | 61.17 |
COC1(C)C(CN)=CC2=C1SN=N2 | COC1(C)C(CN)=Cc2nnsc21 | false | CCC1CC2CCCC2C1(C)CC | C1=Cc2nnsc2C1 | 197.263 | 51.3014 | 0.7554 | 5 | 1 | 24 | 61.03 |
CCC1CC1S(=O)(=O)NC(C)=NC | CCC1CC1S(=O)(=O)NC(C)=NC | true | CCC(C)CC(C)(C)C1CC1CC | C1CC1 | 204.295 | 53.2745 | 0.7525 | 3 | 1 | 29 | 58.53 |
OCCCCC1=CC2=C(C1)SN=N2 | OCCCCC1=Cc2nnsc2C1 | false | CCCCCC1CC2CCCC2C1 | C1=Cc2nnsc2C1 | 196.275 | 52.5268 | 1.6402 | 4 | 1 | 25 | 46.01 |
NN1C(=N)C2CCCC(O2)S1(=O)=O | N=C1C2CCCC(O2)S(=O)(=O)N1N | false | CC1C2CCCC(C2)C(C)(C)C1C | N=C1NS(=O)(=O)C2CCCC1O2 | 205.239 | 45.1849 | -0.62203 | 5 | 2 | 24 | 96.48 |
CC1NC(=S)N(O)C2C=CC1C2=C | C=C1C2C=CC1N(O)C(=S)NC2C | false | CC1CC(C)C2CCC(C1C)C2C | C=C1C2C=CC1NC(=S)NC2 | 196.275 | 54.3792 | 1.065 | 2 | 2 | 25 | 35.5 |
N=CN=C1NNCC2=C(O1)SC=C2 | N=CN=C1NNCc2ccsc2O1 | false | CCCC1CCCC2CCCC2C1 | N=C1NNCc2ccsc2O1 | 196.235 | 51.1411 | 0.69777 | 4 | 3 | 21 | 69.5 |
OC1C#CC#CC=CC2=NSC=C12 | OC1C#CC#CC=Cc2nscc21 | false | CC1CCCCCCC2CCCC12 | C1#CC=Cc2nscc2CC#C1 | 187.223 | 51.6598 | 1.2101 | 3 | 1 | 18 | 33.12 |
CC(C)(C#C)C(C#C)C1=NSC=C1 | C#CC(c1ccsn1)C(C)(C)C#C | false | CCC(C1CCCC1)C(C)(C)CC | c1cnsc1 | 189.283 | 56.302 | 2.5193 | 2 | 0 | 24 | 12.89 |
CN=C(N)C(O)C1(C)CS(=O)(=O)O1 | CN=C(N)C(O)C1(C)CS(=O)(=O)O1 | true | CCC(C)C(C)C1(C)CC(C)(C)C1 | O=S1(=O)CCO1 | 208.239 | 46.83 | -1.547 | 5 | 2 | 25 | 101.98 |
NCC1=C(CNC(=S)NO)CCC1 | NCC1=C(CNC(=S)NO)CCC1 | true | CCC(C)CCC1CCCC1CC | C1=CCCC1 | 201.295 | 55.4543 | 0.2789 | 3 | 4 | 28 | 70.31 |
CCN=CN(CC(C)CN)C(N)=S | CCN=CN(CC(C)CN)C(N)=S | true | CCCCC(CC(C)CC)C(C)C | 202.327 | 60.7428 | 0.175 | 3 | 2 | 31 | 67.64 | |
CCCC(C)NS(=O)(=O)C1CCC1 | CCCC(C)NS(=O)(=O)C1CCC1 | true | CCCC(C)CC(C)(C)C1CCC1 | C1CCC1 | 205.323 | 54.0645 | 1.6469 | 2 | 1 | 32 | 46.17 |
CC1=CC2CC(CC=CS1(=O)=O)O2 | CC1=CC2CC(CC=CS1(=O)=O)O2 | true | CC1CC2CC(CCCC1(C)C)C2 | O=S1(=O)C=CCC2CC(C=C1)O2 | 200.259 | 49.7118 | 1.3799 | 3 | 0 | 25 | 43.37 |
CCS(=O)(=O)C1=C2CC=CC2=NN1 | CCS(=O)(=O)c1[nH]nc2c1CC=C2 | false | CCC(C)(C)C1CCC2CCCC21 | C1=Cc2n[nH]cc2C1 | 198.247 | 49.0525 | 0.7726 | 3 | 1 | 23 | 62.82 |
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