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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NC(CN2CC2)=CS1 | O=c1[nH]c(CN2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]c(CN2CC2)cs1 | 156.21 | 40.2167 | 0.252 | 3 | 1 | 18 | 35.87 |
CC1=C(CNC(=S)N1)C=C | C=CC1=C(C)NC(=S)NC1 | false | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CC1(O)C(=O)C=CS1(=O)=O | CC1(O)C(=O)C=CS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1C=CS(=O)(=O)C1 | 162.166 | 33.6906 | -0.7939 | 4 | 1 | 16 | 71.44 |
CC(=C)C=CC1=CSC=N1 | C=C(C)C=Cc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CS(=O)(=O)NC=NCC=O | CS(=O)(=O)NC=NCC=O | true | CCCCCCC(C)(C)C | 164.186 | 37.4025 | -1.2372 | 4 | 1 | 18 | 75.6 | |
CCC1OS(=O)(=O)C1(C)C | CCC1OS(=O)(=O)C1(C)C | true | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCO1 | 164.226 | 38.1628 | 0.9036 | 3 | 0 | 22 | 43.37 |
COC(C)(CN)S(N)(=O)=O | COC(C)(CN)S(N)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 168.218 | 37.5756 | -1.4038 | 4 | 2 | 22 | 95.41 | |
CC1=CC(=CS1)C(O)CO | Cc1cc(C(O)CO)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 158.222 | 41.1016 | 1.08222 | 3 | 2 | 20 | 40.46 |
CC#CC1CNS(=O)(=O)O1 | CC#CC1CNS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 161.182 | 35.2455 | -0.7571 | 3 | 1 | 17 | 55.4 |
CC1CC2=NSC=C2C1N | CC1Cc2nscc2C1N | false | CC1CC2CCCC2C1C | c1snc2c1CCC2 | 154.238 | 41.9104 | 1.3351 | 3 | 1 | 20 | 38.91 |
O=S1(=O)CCCCC11CO1 | O=S1(=O)CCCCC12CO2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CCCCC12CO2 | 162.21 | 36.3208 | 0.3116 | 3 | 0 | 20 | 46.67 |
CNC(C#C)C1=CN=NS1 | C#CC(NC)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 153.21 | 40.5427 | 0.4318 | 4 | 1 | 17 | 37.81 |
CN1N(C)S(=O)(=O)CC1=O | CN1C(=O)CS(=O)(=O)N1C | false | CC1CC(C)(C)C(C)C1C | O=C1CS(=O)(=O)NN1 | 164.186 | 34.3198 | -1.365 | 3 | 0 | 18 | 57.69 |
CC1C2CC1S(=O)(=O)CO2 | CC1C2CC1S(=O)(=O)CO2 | true | CC1C2CCC(C)(C)C1C2 | O=S1(=O)COC2CC1C2 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
CN1OCC(C)=NNC1=S | CC1=NNC(=S)N(C)OC1 | false | CC1CCC(C)C(C)CC1 | S=C1NN=CCON1 | 159.214 | 42.5577 | 0.1138 | 3 | 1 | 19 | 36.86 |
CNC(=N)C1=CNC=C1Cl | CNC(=N)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 157.604 | 41.6911 | 1.21287 | 1 | 3 | 18 | 51.67 |
CNC(=O)C1=C(C)SC=N1 | CNC(=O)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 156.21 | 40.2412 | 0.81112 | 3 | 1 | 18 | 41.99 |
CC1=CCNS(=O)(=O)C1=C | C=C1C(C)=CCNS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1C=CCNS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
CC(CC1CO1)S(O)(=O)=O | CC(CC1CO1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CO1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 66.9 |
CC1=NSC(O)=C1C1CN1 | Cc1nsc(O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CN1 | 156.21 | 39.2595 | 0.80142 | 4 | 2 | 18 | 55.06 |
CC1(C)CCN(N1)C(N)=S | CC1(C)CCN(C(N)=S)N1 | false | CC(C)C1CCC(C)(C)C1 | C1CNNC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
NC=CC1=NS(=O)(=O)C=N1 | NC=CC1=NS(=O)(=O)C=N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 159.17 | 38.1742 | -0.771 | 4 | 1 | 15 | 84.88 |
CCNC=C(C)S(C)(=O)=O | CCNC=C(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 163.242 | 42.2775 | 0.5018 | 3 | 1 | 23 | 46.17 | |
OCC12NC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2(CO)NC21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)C=CC2NC21 | 161.182 | 34.8003 | -1.4111 | 4 | 2 | 17 | 76.31 |
CS(=O)(=O)C#CC=CC=C | C=CC=CC#CS(C)(=O)=O | false | CCCCCCC(C)(C)C | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
S=C1NCC=CN1CC#N | N#CCN1C=CCNC1=S | false | CCCC1CCCCC1C | S=C1NC=CCN1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
N=C1NC2=C(CNC2=O)S1 | N=c1[nH]c2c(s1)CNC2=O | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CNC2=O | 155.182 | 35.6946 | -0.20093 | 3 | 3 | 15 | 68.74 |
NC(=S)NNCC(=C)CO | C=C(CO)CNNC(N)=S | false | CCC(C)CCCC(C)C | 161.23 | 44.1496 | -1.1273 | 3 | 4 | 21 | 70.31 | |
CNC(C)(C=C)S(O)(=O)=O | C=CC(C)(NC)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 165.214 | 39.2103 | -0.0042 | 3 | 2 | 21 | 66.4 | |
CC(CCO)=CS(O)(=O)=O | CC(=CS(=O)(=O)O)CCO | false | CCCC(C)CC(C)(C)C | 166.198 | 37.0084 | 0.1604 | 3 | 2 | 20 | 74.6 | |
CC=NN1NC=C(Cl)C1=O | CC=Nn1[nH]cc(Cl)c1=O | false | CCCC1CCC(C)C1C | O=c1cc[nH][nH]1 | 159.576 | 39.6267 | 0.6836 | 3 | 1 | 16 | 50.15 |
CN1CC=NN(C)S1(=O)=O | CN1CC=NN(C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)NCC=NN1 | 163.202 | 37.8048 | -0.9058 | 3 | 0 | 19 | 52.98 |
N=C1NOS(=O)(=O)CC=C1 | N=C1C=CCS(=O)(=O)ON1 | false | CC1CCCC(C)(C)CC1 | N=C1C=CCS(=O)(=O)ON1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
NCC1CCS(=O)(=O)N1O | NCC1CCS(=O)(=O)N1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 166.202 | 34.8717 | -1.2616 | 4 | 2 | 20 | 83.63 |
OC(C=C)(C#C)S(O)(=O)=O | C#CC(O)(C=C)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 162.166 | 35.5284 | -0.618 | 3 | 2 | 16 | 74.6 | |
CC1NC1S(=O)(=O)N(C)N | CC1NC1S(=O)(=O)N(C)N | true | CC1CC1C(C)(C)C(C)C | C1CN1 | 165.218 | 37.2559 | -1.5605 | 4 | 2 | 21 | 85.34 |
C=CC12CC1COS2(=O)=O | C=CC12CC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2CC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
NCC1=NS(=O)(=O)NC1=C | C=C1NS(=O)(=O)N=C1CN | false | CCC1CC(C)(C)CC1C | C=C1C=NS(=O)(=O)N1 | 161.186 | 37.6849 | -1.2522 | 3 | 2 | 17 | 84.55 |
CS(=O)(=O)C1CC(C1)C#N | CS(=O)(=O)C1CC(C#N)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 159.21 | 36.9688 | 0.33318 | 3 | 0 | 19 | 57.93 |
OC(=O)CCC1=CC=NS1 | O=C(O)CCc1ccns1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.194 | 38.0708 | 1.1603 | 3 | 1 | 17 | 50.19 |
CCC=CCC1=CC=CS1 | CCC=CCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.262 | 47.454 | 3.2568 | 1 | 0 | 22 | 0 |
CC1=C(C=O)C(Cl)=C(N)S1 | Cc1sc(N)c(Cl)c1C=O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 175.64 | 43.8659 | 2.10462 | 3 | 1 | 16 | 43.09 |
CCOS(=O)(=O)C1CC1C | CCOS(=O)(=O)C1CC1C | true | CCCC(C)(C)C1CC1C | C1CC1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
OCCC1=CC(=NS1)C#C | C#Cc1cc(CCO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 40.8388 | 0.6592 | 3 | 1 | 17 | 33.12 |
NN1C(=CCS1(=O)=O)C#C | C#CC1=CCS(=O)(=O)N1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 158.182 | 36.7292 | -0.9774 | 3 | 1 | 16 | 63.4 |
NCC1=CSC(O)=C1CN | NCc1csc(O)c1CN | false | CCC1CCC(C)C1CC | c1ccsc1 | 158.226 | 41.7666 | 0.3711 | 4 | 3 | 20 | 72.27 |
C=CC1=C(NC=N)C=NS1 | C=Cc1sncc1NC=N | false | CCCC1CCCC1CC | c1cnsc1 | 153.21 | 44.6114 | 1.80507 | 3 | 2 | 17 | 48.77 |
NC12CC1S(=O)(=O)NN=C2 | NC12C=NNS(=O)(=O)C1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NN=CC2CC21 | 161.186 | 35.8709 | -1.625 | 4 | 2 | 17 | 84.55 |
ClC1=CN2C(CC2=C1)C=O | O=CC1Cc2cc(Cl)cn21 | false | CCC1CC2CC(C)CC12 | c1cc2n(c1)CC2 | 155.584 | 38.247 | 1.4376 | 2 | 0 | 16 | 22 |
COCC1=C(C)N=C(N)S1 | COCc1sc(N)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 158.226 | 41.9764 | 1.18012 | 4 | 1 | 20 | 48.14 |
ClC1=CN2NC=C(Cl)C2=C1 | Clc1cc2c(Cl)c[nH]n2c1 | false | CC1CC2CCC(C)C2C1 | c1cc2cc[nH]n2c1 | 175.018 | 41.7677 | 2.5742 | 1 | 1 | 14 | 20.2 |
CN=C(N)S(=O)(=O)C(C)=O | CN=C(N)S(=O)(=O)C(C)=O | true | CCC(C)C(C)(C)C(C)C | 164.186 | 37.1472 | -1.1078 | 4 | 1 | 18 | 89.59 | |
CNC1(CS(=O)(=O)C1)C=O | CNC1(C=O)CS(=O)(=O)C1 | false | CCC1(CC)CC(C)(C)C1 | O=S1(=O)CCC1 | 163.198 | 36.5085 | -1.4281 | 4 | 1 | 19 | 63.24 |
CCC(=C)C1=CC=C(N)S1 | C=C(CC)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
CCC1=C2CN(C)C2=NS1 | CCc1snc2c1CN2C | false | CCC1CCC2C(C)CC12 | c1snc2c1CN2 | 154.238 | 43.599 | 1.6553 | 3 | 0 | 20 | 16.13 |
CC1CC2CC2N1C(N)=S | CC1CC2CC2N1C(N)=S | true | CC(C)C1C(C)CC2CC21 | C1CC2CC2N1 | 156.254 | 44.5984 | 0.7127 | 1 | 1 | 22 | 29.26 |
COC1=CC(=NS1)C(C)C | COc1cc(C(C)C)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.238 | 42.755 | 2.2751 | 3 | 0 | 21 | 22.12 |
CCN(C(N)=S)C(=O)C=C | C=CC(=O)N(CC)C(N)=S | false | CCC(C)C(CC)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
O=CC1CC(=O)CS1(=O)=O | O=CC1CC(=O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1CCS(=O)(=O)C1 | 162.166 | 33.2628 | -1.0585 | 4 | 0 | 16 | 68.28 |
N=C1NC2=C(CCOC2)S1 | N=c1[nH]c2c(s1)CCOC2 | false | CC1CC2CCCCC2C1 | N=c1[nH]c2c(s1)CCOC2 | 156.21 | 37.8844 | 0.62837 | 3 | 2 | 18 | 48.87 |
O1C=CN=C1C1=CSN=N1 | c1coc(-c2csnn2)n1 | false | C1CCC(C2CCCC2)C1 | c1coc(-c2csnn2)n1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
COC1=CC(CCO)=CS1 | COc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 158.222 | 41.6608 | 1.2915 | 3 | 1 | 20 | 29.46 |
CC1=CC2=C(NC1)N=NS2 | CC1=Cc2snnc2NC1 | false | CC1CCC2CCCC2C1 | C1=Cc2snnc2NC1 | 153.21 | 42.0497 | 1.3669 | 4 | 1 | 17 | 37.81 |
NC1=C(N=NS1)C(=C)C#C | C#CC(=C)c1nnsc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 151.194 | 42.1884 | 0.7667 | 4 | 1 | 15 | 51.8 |
CC1C2OCCC2S1(=O)=O | CC1C2OCCC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)CC2OCCC21 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 43.37 |
CN1CCCCN(O)C1=S | CN1CCCCN(O)C1=S | true | CC1CCCCC(C)C1C | S=C1NCCCCN1 | 160.242 | 42.9545 | 0.6881 | 2 | 1 | 22 | 26.71 |
NC1CC2NC(=S)NC2=C1 | NC1C=C2NC(=S)NC2C1 | false | CC1CC2CC(C)CC2C1 | S=C1NC2=CCCC2N1 | 155.226 | 43.3328 | -0.5524 | 2 | 3 | 19 | 50.08 |
CCCS(=O)(=O)C=NNC | CCCS(=O)(=O)C=NNC | true | CCCCC(C)(C)CCC | 164.23 | 41.6295 | -0.0261 | 4 | 1 | 22 | 58.53 | |
CC1=CC(=CO1)S(N)(=O)=O | Cc1cc(S(N)(=O)=O)co1 | false | CC1CCC(C(C)(C)C)C1 | c1ccoc1 | 161.182 | 34.8182 | 0.23542 | 3 | 1 | 17 | 73.3 |
CC12CC(C1=O)S(=O)(=O)O2 | CC12CC(C1=O)S(=O)(=O)O2 | true | CC1C2CC1(C)CC2(C)C | O=C1C2CC1S(=O)(=O)O2 | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
NC(=S)NCCC1(N)CC1 | NC(=S)NCCC1(N)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 159.258 | 45.5575 | -0.299 | 2 | 3 | 23 | 64.07 |
CC#CS(=O)(=O)C(=O)C#N | CC#CS(=O)(=O)C(=O)C#N | true | CCCC(C)(C)C(C)CC | 157.15 | 32.9898 | -0.56782 | 4 | 0 | 13 | 75 | |
CC1OS(=O)(=O)C(C)=C1N | CC1=C(N)C(C)OS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)C=CCO1 | 163.198 | 36.3542 | -0.0749 | 4 | 1 | 19 | 69.39 |
OC1=CC=C(CNC=N)S1 | N=CNCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6072 | 1.15037 | 3 | 3 | 18 | 56.11 |
O=CC1NNC2=NSC=C12 | O=CC1NNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 155.182 | 37.6774 | 0.3132 | 5 | 2 | 15 | 54.02 |
COC(C)C1=CC(=O)NS1 | COC(C)c1cc(=O)[nH]s1 | false | CCC(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 159.21 | 40.3637 | 1.1438 | 3 | 1 | 19 | 42.09 |
CNC1=C(CO)C(Cl)=CO1 | CNc1occ(Cl)c1CO | false | CCC1CCC(C)C1CC | c1ccoc1 | 161.588 | 39.1875 | 1.467 | 3 | 2 | 18 | 45.4 |
CC1=C2C(=O)NSC2=CS1 | Cc1scc2s[nH]c(=O)c12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2cscc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
COS(=O)(=O)C(=C)CC=O | C=C(CC=O)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 164.182 | 35.7498 | 0.0653 | 4 | 0 | 18 | 60.44 | |
CNC1=C(N)C(C=C)=CS1 | C=Cc1csc(NC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.238 | 48.3691 | 2.015 | 3 | 2 | 20 | 38.05 |
OC1C=CC(=C)OS1(=O)=O | C=C1C=CC(O)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | C=C1C=CCS(=O)(=O)O1 | 162.166 | 34.2916 | -0.2653 | 4 | 1 | 16 | 63.6 |
NS(=O)(=O)N(CC=C)C=O | C=CCN(C=O)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 36.0742 | -1.1657 | 3 | 1 | 18 | 80.47 | |
CC1=NN=C2SC(O)=CN12 | Cc1nnc2sc(O)cn12 | false | CC1CC2CCC(C)C2C1 | c1cn2cnnc2s1 | 155.182 | 37.2658 | 0.80482 | 5 | 1 | 15 | 50.42 |
NS(=O)(=O)C1(CC1)NC=N | N=CNC1(S(N)(=O)=O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 163.202 | 36.9916 | -1.03833 | 3 | 3 | 19 | 96.04 |
CC1=CS(=O)(=O)C=NNC1 | CC1=CS(=O)(=O)C=NNC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCNN=C1 | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
CNC1=C2CC(C)C2=CS1 | CNc1scc2c1CC2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 153.25 | 45.9847 | 2.4494 | 2 | 1 | 21 | 12.03 |
CN=C1N(NC=C1Cl)C=O | CN=c1c(Cl)c[nH]n1C=O | false | CCC1CCC(C)C1CC | N=c1cc[nH][nH]1 | 159.576 | 37.4282 | 0.0384 | 3 | 1 | 16 | 50.15 |
CC=COCC1=NN=NS1 | CC=COCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 157.198 | 37.307 | 0.9833 | 5 | 0 | 17 | 47.9 |
CCNC(=O)C1=CSN=N1 | CCNC(=O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 157.198 | 37.9162 | 0.2878 | 4 | 1 | 17 | 54.88 |
CN(C=O)N=C1SNC=C1 | CN(C=O)N=c1cc[nH]s1 | false | CCC(C)CC1CCCC1 | N=c1cc[nH]s1 | 157.198 | 38.0597 | -0.0199 | 3 | 1 | 17 | 48.46 |
CCC1CC1(O)S(N)(=O)=O | CCC1CC1(O)S(N)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CC1 | 165.214 | 36.455 | -0.6066 | 3 | 2 | 21 | 80.39 |
CN1C(=S)NCC1(C)C=O | CN1C(=S)NCC1(C)C=O | true | CCC1(C)CCC(C)C1C | S=C1NCCN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.34 |
ClC1=C(CCC=C)OC=C1 | C=CCCc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.612 | 42.236 | 3.0516 | 1 | 0 | 19 | 13.14 |
CN1C(=O)SC=C1C1CN1 | Cn1c(C2CN2)csc1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]c(C2CN2)cs1 | 156.21 | 40.3037 | 0.0911 | 4 | 1 | 18 | 43.94 |
CC(C)C1=C(CN)C=CS1 | CC(C)c1sccc1CN | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.266 | 46.2994 | 2.3302 | 2 | 1 | 23 | 26.02 |
NC1=C(SC(=C1)C#C)C#N | C#Cc1cc(N)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 148.19 | 41.3814 | 1.18328 | 3 | 1 | 14 | 49.81 |
CC(C#C)C1=NNC(=O)S1 | C#CC(C)c1n[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ncs1 | 154.194 | 39.9827 | 0.5681 | 3 | 1 | 16 | 45.75 |
OCCNC1=CSC(=N)N1 | N=c1[nH]c(NCCO)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 159.214 | 40.0999 | -0.04013 | 4 | 4 | 19 | 71.9 |
CON(C(C)C#C)C(N)=S | C#CC(C)N(OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 158.226 | 43.9284 | 0.1151 | 2 | 1 | 20 | 38.49 | |
CNC1=CSN=C1C1CO1 | CNc1csnc1C1CO1 | false | CCC1CCCC1C1CC1 | c1cc(C2CO2)ns1 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 37.45 |
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